70482550 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 54 55 56 57 58 59 60 61 62 63 64 65 66 16 16 8 8 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 2 3 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 28 28 29 30 31 31 31 32 32 32 33 33 33 4 5 9 31 6 29 33 21 10 11 14 12 13 17 27 58 12 34 35 13 36 37 38 39 40 41 15 42 43 16 44 45 18 46 47 19 20 21 48 49 23 50 24 51 22 26 28 25 52 25 53 54 27 55 29 30 56 30 57 32 59 60 61 62 63 64 65 66 2 2 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 29 33 -1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 5.4641 2.866 7.1962 4.9641 5.9641 2.866 8.0622 8.0622 4.5981 7.1962 8.9282 7.1962 8.9282 8.0622 7.1962 7.1962 8.0622 6.3301 8.9282 7.1962 6.3301 5.4641 8.9282 7.1962 8.0622 5.4641 4.5981 4.5981 3.732 3.732 6.3301 6.3301 2 6.9841 6.5856 9.5388 9.1403 6.5856 6.9841 9.1403 9.5388 8.6728 8.2742 6.5856 6.9841 7.8067 7.4082 5.7196 6.1181 9.4651 6.6592 9.4651 6.6592 8.0622 6.001 4.5981 3.1951 4.0611 6.5422 6.9407 6.9501 6.3301 5.7101 1.69 1.4631 2.31 5.5 4 2.5 6.366 4.634 5 -2 -4 5 -2.5 -2.5 -3.5 -3.5 -1 -0.5 0.5 -5 1 -5.5 -5.5 2 2.5 -6.5 -6.5 -7 3.5 4 2 3.5 2.5 6 7 3.5 -1.9174 -2.6077 -2.6077 -1.9174 -3.3923 -4.0826 -4.0826 -3.3923 -1.1077 -0.4174 -0.3923 -1.0826 0.3923 1.0826 1.1077 0.4174 -5.19 -5.19 -6.81 -6.81 -7.62 3.81 1.38 2.19 5.31 5.4174 6.1077 7 7.62 7 4.0369 3.19 2.9631 3 8 8 8 8 8 8 8 8 8 8 8 8 2 17 17 19 20 22 22 23 24 26 27 28 29 33 19 20 23 24 26 28 25 25 27 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 741 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38006000000000000000000000000000000000003C6080000000000000014000001E04104000000C0CC5D804B2C18340000A8802A4524070C20000250A1008881D0864C8086032E09591942108609000C8C9871C89C08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfinyl-5-[1-oxo-5-(4-phenyl-1-piperazinyl)pentyl]phenyl]ethanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-methylsulfinyl-5-[5-(4-phenylpiperazino)pentanoyl]phenyl]ethanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H33N3O4S2/c1-3-33(30,31)25-22-19-20(12-13-24(22)32(2)29)23(28)11-7-8-14-26-15-17-27(18-16-26)21-9-5-4-6-10-21/h4-6,9-10,12-13,19,25H,3,7-8,11,14-18H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OZZMWNCCAPXBAH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.19124889 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H33N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.19124889 33 1 0 1 0 0 0 0 1 -1