3241950 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 16 8 8 8 8 7 7 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 4 5 5 6 6 7 7 7 8 9 9 9 10 10 11 11 11 12 13 13 14 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 24 24 24 25 26 26 26 27 27 28 28 29 30 30 30 31 31 31 2 3 6 10 15 23 31 11 13 8 12 34 14 15 20 43 12 14 15 32 33 16 17 18 19 35 36 37 21 38 22 39 40 41 42 25 27 23 44 23 45 25 26 28 46 30 47 48 29 49 29 50 51 52 53 54 55 56 57 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 9.7942 9.2942 10.2942 7.1962 8.9282 8.9282 12.2429 11.7429 6.3301 10.6603 8.0622 11.5738 8.9282 10.7648 7.1962 11.7817 9.7942 8.0622 10.0216 5.4641 9.7942 8.0622 8.9282 3.732 4.5981 2.866 5.4641 3.732 4.5981 2 8.0622 8.4607 7.6636 12.8595 11.1753 11.9106 12.3882 10.3312 7.5252 10.4365 9.5609 9.6068 6.3301 10.3312 7.5252 4.5981 3.2646 2.4675 6.001 3.1951 4.5981 1.69 1.4631 2.31 7.7522 7.5252 8.3722 1.4182 2.2842 0.5521 -0.0818 -3.0818 0.9182 2.2546 3.1206 1.4182 1.9182 1.4182 1.5114 -0.0818 2.9127 0.9182 0.5333 -0.5818 -0.5818 3.5818 0.9182 -1.5818 -1.5818 -2.0818 0.9182 1.4182 1.4182 -0.0818 -0.0818 -0.5818 0.9182 -3.5818 1.8931 1.8931 2.1898 0.4044 -0.0732 0.6622 -0.2718 -0.2718 4.0426 3.9967 3.1211 2.0382 -1.8918 -1.8918 2.0382 1.8931 1.8931 -0.3918 -0.3918 -1.2018 1.4551 0.6082 0.3812 -3.0449 -3.8918 -4.1188 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 13 13 17 18 20 20 21 22 24 24 27 28 8 12 14 12 14 17 18 21 22 25 27 23 23 25 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80040000000000000000000000000016000000030600000000000000001D000001E04184000000C0CC1DE0632C792E30402AA0325725070D20C1021220018B934BE6C980C6622C4F1FB94B42864DC11C8E807B0C0800E00400040000000000080008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-anilino]-N-(3-ethylphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-N-(3-ethylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[<I>N</I>-[(3,5-dimethyl-1<I>H</I>-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-<I>N</I>-(3-ethylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxyanilino]-N-(3-ethylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl-(4-methoxyphenyl)amino]-N-(3-ethylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[N-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methoxy-anilino]-N-(3-ethylphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N4O4S/c1-5-17-7-6-8-18(13-17)23-21(27)14-26(19-9-11-20(30-4)12-10-19)31(28,29)22-15(2)24-25-16(22)3/h6-13H,5,14H2,1-4H3,(H,23,27)(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZJHCJYYBQKUOHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.16747650 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C3C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC(=CC=C1)NC(=O)CN(C2=CC=C(C=C2)OC)S(=O)(=O)C3=C(NN=C3C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.16747650 31 0 0 0 0 0 0 0 1 -1