56143427 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 17 16 16 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 2 2 2 2 3 3 3 3 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 21 21 22 22 23 23 24 24 25 27 27 28 28 29 29 30 30 31 31 32 19 4 5 9 17 6 7 22 27 26 11 12 23 26 54 13 33 34 14 35 36 15 37 38 16 39 40 16 41 42 43 44 18 19 20 45 24 25 26 22 23 46 47 48 49 50 51 25 52 53 28 29 30 55 31 56 32 57 32 58 59 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 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 2 3.732 7.1962 2.732 4.732 8.1962 6.1962 6.3301 3.732 5.4641 2.8311 4.633 2.6086 4.8555 3.232 4.232 3.732 4.5981 2.866 4.5981 6.3301 7.1962 6.3301 2.866 3.732 5.4641 7.1962 6.3301 8.0622 6.3301 8.0622 7.1962 2.2111 2.6931 4.771 5.253 2.222 2.05 5.4141 5.2421 3.37 2.6734 4.7906 4.0941 5.135 5.7196 6.1181 7.8067 7.4082 6.9407 6.5422 2.3291 3.732 4.9272 5.7932 8.5991 5.7932 8.5991 7.1962 2.4047 3.4047 -3.5953 3.4047 3.4047 -3.5953 -3.5953 0.9047 4.4047 -0.5953 4.8386 4.8386 5.8135 5.8135 6.5953 6.5953 2.4047 1.9047 1.9047 0.9047 -2.0953 -2.5953 -1.0953 0.9047 0.4047 0.4047 -4.5953 -5.0953 -5.0953 -6.0953 -6.0953 -6.5953 4.8386 4.2341 4.2341 4.8386 6.2982 5.5445 5.5445 6.2982 7.1998 6.8643 6.8643 7.1998 2.2147 -1.9877 -2.6779 -2.703 -2.0127 -1.203 -0.5127 0.5947 -0.2153 -0.9053 -4.7853 -4.7853 -6.4053 -6.4053 -7.2153 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 24 27 27 28 29 30 31 18 19 20 24 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 808 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800640000000000000000000000000000000000306000000580000000014000001E06104000000C02C5D824B00182C0000A880221521070C20010240D100888990806C8082032A19711842108609600A889871888008E04000080000000800800010000000100000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(azepan-1-ylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chloro-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(1-azepanylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(azepan-1-ylsulfonyl)-<I>N</I>-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(azepan-1-ylsulfonyl)-N-[3-(benzenesulfonyl)propyl]-4-chlorobenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(azepan-1-ylsulfonyl)-4-chloranyl-N-[3-(phenylsulfonyl)propyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(azepan-1-ylsulfonyl)-N-(3-besylpropyl)-4-chloro-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27ClN2O5S2/c23-20-12-11-18(17-21(20)32(29,30)25-14-6-1-2-7-15-25)22(26)24-13-8-16-31(27,28)19-9-4-3-5-10-19/h3-5,9-12,17H,1-2,6-8,13-16H2,(H,24,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OPVVBBAQRCTQRR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.1049920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27ClN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCCS(=O)(=O)C3=CC=CC=C3)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NCCCS(=O)(=O)C3=CC=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.1049920 32 0 0 0 0 0 0 0 1 -1