41747301 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 17 16 16 8 8 7 7 7 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 2 2 2 2 3 3 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 25 4 5 6 15 14 17 12 13 14 16 27 10 11 14 28 12 29 30 13 31 32 33 34 35 36 18 19 17 20 21 22 27 23 37 25 38 26 39 24 40 24 41 42 26 43 1 2 2 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 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 2 10.1279 5.5443 10.1279 10.1279 9.1279 5.5443 10.6279 7.1279 7.6279 7.6279 8.6279 8.6279 6.1279 11.1279 4.5981 4.5981 11.6279 11.6279 3.732 3.732 12.6279 12.6279 13.1279 2.866 2.866 11.1279 6.8179 7.7356 7.0453 7.0453 7.7356 9.2105 8.5202 8.5202 9.2105 11.3179 3.732 3.732 12.9379 12.9379 13.7479 2.3291 1.799 0.799 -0.0057 -0.201 1.799 0.799 1.6038 -1.799 0.799 1.6651 -0.067 1.6651 -0.067 0.799 0.799 1.299 0.299 -0.067 1.6651 1.799 -0.201 -0.067 1.6651 0.799 1.299 0.299 -0.933 0.2621 2.2756 1.8771 -0.279 -0.6776 1.8771 2.2756 -0.6776 -0.279 2.202 2.419 -0.821 -0.6039 2.202 0.799 -0.011 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 15 15 16 16 17 18 19 20 21 22 23 25 14 17 14 16 18 19 17 20 21 22 23 25 26 24 24 26 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006400000000000000000000000001600000003C608000000000005801F400001C06004000000D0AC15E2430C1B208100AB40724624470E3F0B0610F3848983C38669808A0A2E19391842008608000E8C80F1080000E00020000020401000004000004080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidyl]sulfonyl]benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-(5-chloro-1,3-benzothiazol-2-yl)-1-piperidinyl]sulfonyl]benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloranyl-1,3-benzothiazol-2-yl)piperidin-1-yl]sulfonylbenzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidino]sulfonylbenzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16ClN3O2S2/c20-15-5-6-17-16(11-15)22-19(26-17)13-7-9-23(10-8-13)27(24,25)18-4-2-1-3-14(18)12-21/h1-6,11,13H,7-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPDMZISGTVDKBP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.0372468 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16ClN3O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(S2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.0372468 27 0 0 0 0 0 0 0 1 -1