N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride

C29H34Cl2N2O3S — CID 23285324

IUPACN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C29H33ClN2O3S.ClH/c1-31(36(34,35)28-13-6-3-7-14-28)22-26(25-11-8-12-27(30)21-25)17-20-32-18-15-24(16-19-32)29(33)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H
InChIKeyYPFFXJJFJFUXHT-UHFFFAOYSA-N
MW561.58 g/mol
LogP6.15
Rot. Bonds10

About N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 23285324) has the molecular formula C29H34Cl2N2O3S and a molecular weight of 561.58 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID23285324
Molecular FormulaC29H34Cl2N2O3S
Molecular Weight561.58 g/mol
Exact Mass560.17
IUPAC NameN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C29H33ClN2O3S.ClH/c1-31(36(34,35)28-13-6-3-7-14-28)22-26(25-11-8-12-27(30)21-25)17-20-32-18-15-24(16-19-32)29(33)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H
InChIKeyYPFFXJJFJFUXHT-UHFFFAOYSA-N
XLogP6.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 23285324) is N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride is CN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is YPFFXJJFJFUXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S.ClH/c1-31(36(34,35)28-13-6-3-7-14-28)22-26(25-11-8-12-27(30)21-25)17-20-32-18-15-24(16-19-32)29(33)23-9-4-2-5-10-23;/h2-14,21,24,26H,15-20,22H2,1H3;1H.
What are the key properties of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 561.58 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23285324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).