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

C29H33ClN2O3S — CID 23285325

IUPACN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClN2O3S/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
InChIKeyFXONSTXPADUGRB-UHFFFAOYSA-N
MW525.11 g/mol
LogP5.73
Rot. Bonds10

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

N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (PubChem CID 23285325) has the molecular formula C29H33ClN2O3S and a molecular weight of 525.11 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
PubChem CID23285325
Molecular FormulaC29H33ClN2O3S
Molecular Weight525.11 g/mol
Exact Mass524.19
IUPAC NameN-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H33ClN2O3S/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
InChIKeyFXONSTXPADUGRB-UHFFFAOYSA-N
XLogP5.73
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.11
LogP ≤ 55.73
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?
The IUPAC name of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (CID 23285325) is N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide is CN(CC(CCN1CCC(C(=O)c2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is FXONSTXPADUGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O3S/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.
What are the key properties of N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
N-[4-(4-benzoylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 525.11 g/mol, XLogP of 5.73, 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 is sourced from PubChem (CID 23285325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).