55433164 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 17 16 16 9 8 8 8 7 7 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 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 25 25 26 26 27 28 28 29 30 23 5 6 8 16 19 21 29 24 10 11 15 24 46 12 31 32 13 33 34 14 35 36 14 37 38 39 40 17 18 41 20 23 19 42 43 21 25 44 45 22 47 28 24 26 27 29 48 27 49 50 30 51 30 52 1 2 2 1 1 1 1 1 2 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 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 15 9 17 18 41 3 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 6.3961 8.1282 5.5301 2 8.6282 7.6282 7.2622 8.9942 5.5301 9.8602 8.9942 10.7263 9.8602 10.7263 5.5301 7.2622 6.3961 4.6641 6.3961 7.2622 4.6641 6.3961 6.3961 6.3961 3.7702 5.5301 5.5301 3.7702 2.8641 2.8641 9.4617 10.2588 8.7822 8.3836 10.9383 11.3369 10.2588 9.4617 11.3369 10.9383 6.0671 7.0067 6.6082 6.6082 7.0067 4.9932 7.7991 3.7773 4.9932 4.9932 3.7773 2.3284 3.2673 2.2673 -4.2327 -2.2085 1.4013 3.1334 -1.2327 2.7673 -1.2327 2.2673 3.7673 2.7673 4.2673 3.7673 -2.2327 1.7673 -2.7327 -2.7327 -3.7327 0.7673 -3.7327 0.2673 2.2673 -0.7327 -2.198 0.7673 1.7673 -4.2673 -2.7118 -3.7535 1.7924 1.7924 4.3499 3.6597 2.1847 2.875 4.7423 4.7423 3.6597 4.3499 -1.9227 -2.8403 -2.1501 -4.3153 -3.625 -0.9227 0.4573 -1.578 0.4573 2.0773 -4.8873 -4.0656 3 8 8 8 8 8 8 8 8 8 8 8 8 15 16 16 18 18 20 21 22 23 25 26 28 29 9 20 23 21 25 22 28 26 27 29 27 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31006400000000000000000000000000000000003C6881000000000000914000001F06104000000C2AC5D82CB00182C0000A880221521070C20010240D100888990806C8082032A19711842108609600A889871888808E04000080000400800800010000080100000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-N-(6-fluorothiochroman-4-yl)-3-(1-piperidylsulfonyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-N-(6-fluoro-3,4-dihydro-2H-1-benzothiopyran-4-yl)-3-(1-piperidinylsulfonyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-<I>N</I>-(6-fluoro-3,4-dihydro-2<I>H</I>-thiochromen-4-yl)-3-piperidin-1-ylsulfonylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-1-ylsulfonylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloranyl-N-(6-fluoranyl-3,4-dihydro-2H-thiochromen-4-yl)-3-piperidin-1-ylsulfonyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-chloro-N-(6-fluorothiochroman-4-yl)-3-piperidinosulfonyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22ClFN2O3S2/c22-17-6-4-14(12-20(17)30(27,28)25-9-2-1-3-10-25)21(26)24-18-8-11-29-19-7-5-15(23)13-16(18)19/h4-7,12-13,18H,1-3,8-11H2,(H,24,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JERHWZZZIJGHOF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.0744408 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22ClFN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSC4=C3C=C(C=C4)F)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3CCSC4=C3C=C(C=C4)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 468.0744408 30 1 0 1 0 0 0 0 1 -1