54649327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 17 17 16 16 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 4 5 5 8 8 11 11 12 12 13 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 32 32 33 33 27 34 6 7 11 21 9 10 12 24 15 23 19 58 14 16 17 22 14 15 18 35 36 37 17 38 19 20 41 39 40 42 43 44 45 46 47 48 49 25 26 50 51 52 53 54 55 29 30 27 56 28 57 31 31 59 32 60 33 61 62 34 63 34 64 1 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 13 14 15 18 35 1 1 15 5 13 17 38 1 1 16 11 20 19 41 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 3.866 3 5.5981 3 3 6.5981 4.5981 7.3301 2 4 5.5981 3 4.732 4.732 3.866 6.4641 3.866 5.5981 6.4641 7.3301 5.5981 2.134 2.134 3 4.732 6.4641 4.732 6.4641 2.134 3.866 5.5981 2.134 3.866 3 4.732 4.1215 4.52 3.866 4.4766 4.0781 6.4641 5.9081 6.135 5.2881 6.252 5.8535 7.0201 7.8671 7.6401 1.824 1.597 2.444 2.444 1.597 1.824 4.1951 7.001 7.3301 7.001 1.597 4.403 5.5981 1.597 4.403 -6.25 6.25 -3.25 2.25 -0.75 -3.25 -3.25 -0.25 2.25 2.25 -2.25 1.25 -0.75 -1.75 -0.25 -1.75 0.75 -0.25 -0.75 -2.25 -4.25 0.75 -0.25 3.25 -4.75 -4.75 -5.75 -5.75 3.75 3.75 -6.25 4.75 4.75 5.25 -0.13 -1.6423 -2.3326 -0.87 0.6423 1.3326 -2.37 -0.7869 0.06 0.2869 -0.1674 -0.8577 -2.7869 -2.56 -1.7131 1.2869 0.44 0.2131 0.2869 0.06 -0.7869 -4.44 -4.44 0.37 -6.06 3.44 3.44 -6.87 5.06 5.06 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 13 15 16 21 21 24 24 25 26 27 28 29 30 32 33 18 5 11 25 26 29 30 27 28 31 31 32 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800660000000000000000000000000000000000306000000000000000014000001E06004800000D3EE1D0263201820006028000204200704200102005000888180802880A30228193108560002280009888070000000800020000100000000004000020000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(1S)-2-hydroxy-1-methyl-ethyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-<I>N</I>-[(2<I>S</I>,3<I>S</I>)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-<I>N</I>-[(2<I>S</I>)-1-hydroxypropan-2-yl]benzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloranyl-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(2S)-1-oxidanylpropan-2-yl]benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(1S)-2-hydroxy-1-methyl-ethyl]benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTCZGLOUSBJUER-PNLZDCPESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.0922344 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H30Cl2N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 553.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CN(C(C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)C(CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 552.0922344 34 3 3 0 0 0 0 0 1 -1