846974 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 8 8 8 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 1 1 1 1 1 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 22 2 3 5 12 16 22 6 7 8 23 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 13 14 15 18 17 35 16 19 17 36 20 37 21 38 21 39 40 41 42 43 2 2 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 1 2 1 1 1 2 2 1 1 1 1 1 2 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 3.1235 2.1235 4.1235 3.1235 3.1235 2.2225 4.0245 2 4.247 2.6235 3.6235 3.1235 3.9895 2.2575 3.9895 3.1235 2.2575 4.8835 4.8835 5.7895 5.7895 2.2575 2.0846 1.6025 4.6445 4.1624 1.4414 1.6134 4.6335 4.8056 2.0649 2.7614 3.4855 4.1821 1.7205 1.7205 4.8763 4.8763 6.3253 6.3253 2.5675 1.7205 1.9475 -0.6547 -0.6547 -0.6547 3.3453 -1.6547 -2.0886 -2.0886 -3.0635 -3.0635 -3.8453 -3.8453 0.3453 0.8453 0.8453 1.8453 2.3453 1.8453 0.3107 2.38 0.8245 1.8661 3.8453 -1.4841 -2.0886 -2.0886 -1.4841 -2.7945 -3.5482 -3.5482 -2.7945 -4.1143 -4.4498 -4.4498 -4.1143 0.5353 2.1553 -0.3093 2.9999 0.5124 2.1782 4.3823 4.1553 3.3084 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 14 15 15 16 18 19 20 13 14 15 18 17 16 19 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000400000000000000000000000000000000000306000000580000000C15000001E04004000000C04C1D8063207C20004028002204200704208102020000888180E08880C262284B11A84302024C01188A80790C0B00E80800180001C00000100030000380000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxy-1-naphthyl)sulfonyl]azepane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxy-1-naphthalenyl)sulfonyl]azepane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxynaphthalen-1-yl)sulfonylazepane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxynaphthalen-1-yl)sulfonylazepane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-methoxynaphthalen-1-yl)sulfonylazepane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[(4-methoxy-1-naphthyl)sulfonyl]azepane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H21NO3S/c1-21-16-10-11-17(15-9-5-4-8-14(15)16)22(19,20)18-12-6-2-3-7-13-18/h4-5,8-11H,2-3,6-7,12-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PDKNEGZLXKSZPH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.12421471 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H21NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C2=CC=CC=C21)S(=O)(=O)N3CCCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.12421471 22 0 0 0 0 0 0 0 1 1