N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride

C52H69Cl3N4O7S2 — CID 159124964

IUPACN-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc1.CS(=O)(=O)c1ccc(C(=O)O)cc1.Cl.N[C@@H]1CCCC[C@@H]1N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN2O3S.C18H27ClN2.C8H8O4S.ClH/c1-33(31,32)23-12-8-21(9-13-23)26(30)28-24-4-2-3-5-25(24)29-16-14-20(15-17-29)18-19-6-10-22(27)11-7-19;19-16-7-5-14(6-8-16)13-15-9-11-21(12-10-15)18-4-2-1-3-17(18)20;1-13(11,12)7-4-2-6(3-5-7)8(9)10;/h6-13,20,24-25H,2-5,14-18H2,1H3,(H,28,30);5-8,15,17-18H,1-4,9-13,20H2;2-5H,1H3,(H,9,10);1H/t24-,25+;17-,18+;;/m11../s1
InChIKeyOOLDGBJGLIYSNL-HFFDMOQNSA-N
MW1032.64 g/mol
LogP9.81
Rot. Bonds11

About N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride

N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride (PubChem CID 159124964) has the molecular formula C52H69Cl3N4O7S2 and a molecular weight of 1032.64 g/mol. Its IUPAC name is N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride.

Molecular Properties

Compound NameN-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
PubChem CID159124964
Molecular FormulaC52H69Cl3N4O7S2
Molecular Weight1032.64 g/mol
Exact Mass1030.37
IUPAC NameN-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc1.CS(=O)(=O)c1ccc(C(=O)O)cc1.Cl.N[C@@H]1CCCC[C@@H]1N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H33ClN2O3S.C18H27ClN2.C8H8O4S.ClH/c1-33(31,32)23-12-8-21(9-13-23)26(30)28-24-4-2-3-5-25(24)29-16-14-20(15-17-29)18-19-6-10-22(27)11-7-19;19-16-7-5-14(6-8-16)13-15-9-11-21(12-10-15)18-4-2-1-3-17(18)20;1-13(11,12)7-4-2-6(3-5-7)8(9)10;/h6-13,20,24-25H,2-5,14-18H2,1H3,(H,28,30);5-8,15,17-18H,1-4,9-13,20H2;2-5H,1H3,(H,9,10);1H/t24-,25+;17-,18+;;/m11../s1
InChIKeyOOLDGBJGLIYSNL-HFFDMOQNSA-N
XLogP9.81
TPSA167.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.64
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride?
The IUPAC name of N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride (CID 159124964) is N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride.
What is the SMILES notation for N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride?
The canonical SMILES for N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride is CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc1.CS(=O)(=O)c1ccc(C(=O)O)cc1.Cl.N[C@@H]1CCCC[C@@H]1N1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride?
The InChIKey is OOLDGBJGLIYSNL-HFFDMOQNSA-N. The full InChI is InChI=1S/C26H33ClN2O3S.C18H27ClN2.C8H8O4S.ClH/c1-33(31,32)23-12-8-21(9-13-23)26(30)28-24-4-2-3-5-25(24)29-16-14-20(15-17-29)18-19-6-10-22(27)11-7-19;19-16-7-5-14(6-8-16)13-15-9-11-21(12-10-15)18-4-2-1-3-17(18)20;1-13(11,12)7-4-2-6(3-5-7)8(9)10;/h6-13,20,24-25H,2-5,14-18H2,1H3,(H,28,30);5-8,15,17-18H,1-4,9-13,20H2;2-5H,1H3,(H,9,10);1H/t24-,25+;17-,18+;;/m11../s1.
What are the key properties of N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride?
N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride has a molecular weight of 1032.64 g/mol, XLogP of 9.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexyl]-4-methylsulfonylbenzamide;cis-(1R,2S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclohexan-1-amine;4-methylsulfonylbenzoic acid;hydrochloride is sourced from PubChem (CID 159124964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).