N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

C29H36ClFN2O2S — CID 23285339

IUPACN-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)ccc1F.Cl
InChIInChI=1S/C29H35FN2O2S.ClH/c1-23-21-26(13-14-29(23)30)27(22-31(2)35(33,34)28-11-7-4-8-12-28)17-20-32-18-15-25(16-19-32)24-9-5-3-6-10-24;/h3-14,21,25,27H,15-20,22H2,1-2H3;1H
InChIKeyJPAVPHNUNZDOLT-UHFFFAOYSA-N
MW531.14 g/mol
LogP6.23
Rot. Bonds9

About N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 23285339) has the molecular formula C29H36ClFN2O2S and a molecular weight of 531.14 g/mol. Its IUPAC name is N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID23285339
Molecular FormulaC29H36ClFN2O2S
Molecular Weight531.14 g/mol
Exact Mass530.22
IUPAC NameN-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCc1cc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)ccc1F.Cl
InChIInChI=1S/C29H35FN2O2S.ClH/c1-23-21-26(13-14-29(23)30)27(22-31(2)35(33,34)28-11-7-4-8-12-28)17-20-32-18-15-25(16-19-32)24-9-5-3-6-10-24;/h3-14,21,25,27H,15-20,22H2,1-2H3;1H
InChIKeyJPAVPHNUNZDOLT-UHFFFAOYSA-N
XLogP6.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
CID 70263958
N-methyl-N-[(2S)-4-(4-phenylpiperidin-1-yl)-2-thiophen-2-ylbutyl]benzenesulfonamide
CID 102462473
N-[3-(3-fluoro-4-methylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
CID 20978976
N-[2-(3-chlorophenyl)-4-(3-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285220
N-[3-(3,4-dimethylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]benzenesulfonamide
CID 20978974
N-[4-(4-tert-butylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 23285252
N-methyl-N-(2-phenyl-4-piperidin-1-ylbutyl)benzenesulfonamide
CID 23285239
methyl 2-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-(3-chlorophenyl)butyl]piperidin-4-yl]benzoate;hydrochloride
CID 70262323
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 23285232
N-[4-[4-(ethylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 23285271
N-[(2S)-4-[4-(2-benzyltetrazol-5-yl)piperidin-1-yl]-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
CID 54086626
N-[(2S)-2-(3-chlorophenyl)-4-(4-phenylpiperazin-1-yl)butyl]-N-methylbenzenesulfonamide
CID 5481727

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 23285339) is N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is Cc1cc(C(CCN2CCC(c3ccccc3)CC2)CN(C)S(=O)(=O)c2ccccc2)ccc1F.Cl.
What is the InChIKey of N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is JPAVPHNUNZDOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2S.ClH/c1-23-21-26(13-14-29(23)30)27(22-31(2)35(33,34)28-11-7-4-8-12-28)17-20-32-18-15-25(16-19-32)24-9-5-3-6-10-24;/h3-14,21,25,27H,15-20,22H2,1-2H3;1H.
What are the key properties of N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 531.14 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-3-methylphenyl)-4-(4-phenylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23285339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).