31765 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 53 16 16 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 1 1 1 1 1 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 27 17 18 3 4 21 27 7 11 14 13 15 16 8 9 28 10 29 30 13 31 32 12 33 34 12 35 36 37 38 39 40 41 42 43 17 19 18 20 22 24 21 44 25 45 23 23 46 47 26 48 26 49 50 51 52 53 1 1 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 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 8 9 28 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 53 4.666 8.1962 8.6995 7.6928 4.666 4.666 3.8 2.934 3.8 2.934 4.666 3.8 4.666 5.5321 5.5321 3.8 5.5321 3.8 6.426 2.9061 7.3321 6.426 7.3321 2.9061 2 2 9.0602 4.3369 2.3234 2.7219 3.1894 3.588 2.7219 2.3234 5.2766 4.8781 4.1985 3.4015 5.2766 4.8781 5.2221 6.069 5.8421 6.4188 2.9132 6.4188 7.8678 2.9132 1.4643 1.4643 9.3723 9.596 8.7482 -3.2327 -1.2085 -2.0726 -0.3444 1.7673 -1.2327 1.2673 1.7673 0.2673 2.7673 2.7673 3.2673 -0.2327 1.2673 -1.7327 -1.7327 -2.7327 -2.7327 -1.198 -1.198 -1.7118 -3.2673 -2.7535 -3.2673 -1.7118 -2.7535 -0.7052 0.9573 1.875 1.1847 0.375 -0.3153 3.3499 2.6597 2.6597 3.3499 3.7423 3.7423 -0.3403 0.3499 0.7304 0.9573 1.8043 -0.578 -0.578 -3.8873 -3.0656 -3.8873 -1.3998 -3.0656 -1.2409 -0.3931 -0.1694 3 8 8 8 8 8 8 8 8 8 8 8 8 7 15 15 16 16 17 18 19 20 21 22 24 25 9 17 19 18 20 22 24 21 25 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 606 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30006000000000000000000000000000000000003C7881000000000000B14000001C04000000000828C15004B2C18300000A800024424070C20000210A1008881C086488082062E0D19184200C608000E8C8071080000000080000200001000010000040000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfonyl-phenothiazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-methylsulfonylphenothiazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonylphenothiazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfonyl-phenothiazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-mesyl-10-[2-(1-methyl-2-piperidyl)ethyl]phenothiazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26-21-11-10-17(15-19(21)23)27(2,24)25/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FLGCRGJDQJIJAW-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14357042 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N2O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.14357042 27 1 0 1 0 0 0 0 1 -1