4129284 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 17 16 8 8 8 8 7 7 7 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 5 -1 9 1 1 2 2 2 2 5 6 7 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 20 21 18 3 4 7 16 9 9 14 32 14 15 19 11 12 22 23 13 24 25 14 26 27 15 28 29 30 31 17 18 19 33 20 21 21 34 35 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 4.6906 5.6906 6.5567 4.8246 9.1906 9.1906 5.1906 3.7568 8.6906 2.7818 2 3.7568 2 4.1906 2.7818 6.1906 7.1906 5.6906 7.6906 6.1906 7.1906 3.0508 2.2971 1.731 1.3955 4.3612 3.7568 1.3955 1.731 2.2971 3.0508 5.5006 7.5006 5.8806 7.5006 -1.4278 0.3043 0.8043 -0.1957 -2.2938 -0.5617 1.1703 0.2693 -1.4278 2.2938 1.6703 2.0713 0.6703 1.1703 0.0468 -0.5617 -0.5617 -1.4278 -1.4278 -2.2938 -2.2938 2.8524 2.6804 2.2289 1.5323 2.2092 2.6913 0.8083 0.1117 -0.3397 -0.5118 1.7072 -0.0248 -2.8307 -2.8307 8 8 8 8 8 8 16 16 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 512 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800440000000000000000000000000000000000300000000400000000010000001C0614400000080AC1502431C182504002A10026626770C2001120070028881830668A08202281939180200460900008C8071000000000004000200000800000800040000100000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-5-nitro-<I>N</I>-(3,4,5,6-tetrahydro-2<I>H</I>-azepin-7-yl)benzenesulfonamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloranyl-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-chloro-5-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H14ClN3O4S/c13-10-6-5-9(16(17)18)8-11(10)21(19,20)15-12-4-2-1-3-7-14-12/h5-6,8H,1-4,7H2,(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JOZJTLOULKCKND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.0393548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H14ClN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.78 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCC(=NCC1)NS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.0393548 21 0 0 0 0 0 0 0 1 -1