N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide

C30H35ClN6O2S — CID 54086626

IUPACN-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC(c2nnn(Cc3ccccc3)n2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35ClN6O2S/c1-35(40(38,39)29-13-6-3-7-14-29)23-27(26-11-8-12-28(31)21-26)17-20-36-18-15-25(16-19-36)30-32-34-37(33-30)22-24-9-4-2-5-10-24/h2-14,21,25,27H,15-20,22-23H2,1H3/t27-/m1/s1
InChIKeyMQYLDGWICXMCDW-HHHXNRCGSA-N
MW579.17 g/mol
LogP5.05
Rot. Bonds11

About N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide

N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (PubChem CID 54086626) has the molecular formula C30H35ClN6O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
PubChem CID54086626
Molecular FormulaC30H35ClN6O2S
Molecular Weight579.17 g/mol
Exact Mass578.22
IUPAC NameN-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC(c2nnn(Cc3ccccc3)n2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H35ClN6O2S/c1-35(40(38,39)29-13-6-3-7-14-29)23-27(26-11-8-12-28(31)21-26)17-20-36-18-15-25(16-19-36)30-32-34-37(33-30)22-24-9-4-2-5-10-24/h2-14,21,25,27H,15-20,22-23H2,1H3/t27-/m1/s1
InChIKeyMQYLDGWICXMCDW-HHHXNRCGSA-N
XLogP5.05
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.17
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 23285284
N-[(2S)-2-(3-chlorophenyl)-4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 54375731
benzyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]-N-(cyclopropylmethyl)carbamate
CID 22893989
N-[(2S)-2-(3-chlorophenyl)-4-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzenesulfonamide
CID 5481711
3-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]propyl-[(3-carbamoylphenyl)methyl]carbamic acid
CID 57361852
N-[2-(3-chlorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-N-methylbenzenesulfonamide
CID 57055817

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (CID 54086626) is N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC(c2nnn(Cc3ccccc3)n2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is MQYLDGWICXMCDW-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H35ClN6O2S/c1-35(40(38,39)29-13-6-3-7-14-29)23-27(26-11-8-12-28(31)21-26)17-20-36-18-15-25(16-19-36)30-32-34-37(33-30)22-24-9-4-2-5-10-24/h2-14,21,25,27H,15-20,22-23H2,1H3/t27-/m1/s1.
What are the key properties of N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 579.17 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 54086626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).