6484635 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 16 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 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 6 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 18 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 4 5 11 13 7 8 14 24 15 19 16 16 19 34 17 19 12 28 29 16 30 31 22 23 18 20 17 18 21 32 21 33 35 25 36 26 37 38 39 40 27 41 27 42 43 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 10.9939 2.866 6.4103 10.9939 10.9939 7.9939 2.366 3.366 7.9939 6.4103 9.9939 9.4939 11.9939 3.732 5.4641 8.4939 5.4641 4.5981 6.9939 3.732 4.5981 12.4939 12.4939 2 13.4939 13.4939 13.9939 9.4113 10.1016 10.0765 9.3863 4.5981 3.1951 8.3039 4.5981 12.1839 12.1839 2.31 1.4631 1.69 13.8039 13.8039 14.6139 -1.299 1.433 1.2377 -2.299 -0.299 -1.299 0.567 2.299 0.433 -0.3717 -1.299 -0.433 -1.299 0.933 0.933 -0.433 -0.067 1.433 0.433 -0.067 -0.567 -2.1651 -0.433 1.933 -2.1651 -0.433 -1.299 -1.5111 -1.9096 -0.221 0.1776 2.053 -0.377 0.9699 -1.187 -2.702 0.1039 2.47 2.243 1.3961 -2.702 0.1039 -1.299 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 10 13 13 14 14 15 15 17 20 22 23 25 26 15 19 17 19 22 23 18 20 17 18 21 21 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000016000000030600000000000005801F400001E0410000000080885D600B3D1B2C8100AAC0125727470C3F0A9610A3949983D3064988820A2E0999184200868910268C8271000000000040000400001000008000080000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzenesulfonyl)-<I>N</I>-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(benzenesulfonyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(phenylsulfonyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-besyl-N-(6-mesyl-1,3-benzothiazol-2-yl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O5S3/c1-26(21,22)13-7-8-14-15(11-13)25-17(18-14)19-16(20)9-10-27(23,24)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPYBGVAFQKGJLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.02213514 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O5S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCS(=O)(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)CCS(=O)(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.02213514 27 0 0 0 0 0 0 0 1 -1