methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride

C30H36Cl2N2O4S — CID 70262323

IUPACmethyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C30H35ClN2O4S.ClH/c1-32(38(35,36)27-11-4-3-5-12-27)22-25(24-9-8-10-26(31)21-24)17-20-33-18-15-23(16-19-33)28-13-6-7-14-29(28)30(34)37-2;/h3-14,21,23,25H,15-20,22H2,1-2H3;1H/t25-;/m1./s1
InChIKeyQJDOZAAVXYVALI-VQIWEWKSSA-N
MW591.60 g/mol
LogP6.22
Rot. Bonds10

About methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride

methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride (PubChem CID 70262323) has the molecular formula C30H36Cl2N2O4S and a molecular weight of 591.60 g/mol. Its IUPAC name is methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
PubChem CID70262323
Molecular FormulaC30H36Cl2N2O4S
Molecular Weight591.60 g/mol
Exact Mass590.18
IUPAC Namemethyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C30H35ClN2O4S.ClH/c1-32(38(35,36)27-11-4-3-5-12-27)22-25(24-9-8-10-26(31)21-24)17-20-33-18-15-23(16-19-33)28-13-6-7-14-29(28)30(34)37-2;/h3-14,21,23,25H,15-20,22H2,1-2H3;1H/t25-;/m1./s1
InChIKeyQJDOZAAVXYVALI-VQIWEWKSSA-N
XLogP6.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.60
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride with MolForge

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 54086626
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyanomethyl)carbamate;hydrochloride
CID 22893970

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride?
The IUPAC name of methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride (CID 70262323) is methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride is COC(=O)c1ccccc1C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride?
The InChIKey is QJDOZAAVXYVALI-VQIWEWKSSA-N. The full InChI is InChI=1S/C30H35ClN2O4S.ClH/c1-32(38(35,36)27-11-4-3-5-12-27)22-25(24-9-8-10-26(31)21-24)17-20-33-18-15-23(16-19-33)28-13-6-7-14-29(28)30(34)37-2;/h3-14,21,23,25H,15-20,22H2,1-2H3;1H/t25-;/m1./s1.
What are the key properties of methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride?
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride has a molecular weight of 591.60 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride is sourced from PubChem (CID 70262323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).