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

C30H37ClN2O2S — CID 5482457

IUPACN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37ClN2O2S/c1-32(36(34,35)30-13-6-3-7-14-30)24-28(27-11-8-12-29(31)23-27)19-22-33-20-17-26(18-21-33)16-15-25-9-4-2-5-10-25/h2-14,23,26,28H,15-22,24H2,1H3/t28-/m1/s1
InChIKeyGILLIBKHPUQVNU-MUUNZHRXSA-N
MW525.16 g/mol
LogP6.48
Rot. Bonds11

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

N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide (PubChem CID 5482457) has the molecular formula C30H37ClN2O2S and a molecular weight of 525.16 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide
PubChem CID5482457
Molecular FormulaC30H37ClN2O2S
Molecular Weight525.16 g/mol
Exact Mass524.23
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide
SMILESCN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37ClN2O2S/c1-32(36(34,35)30-13-6-3-7-14-30)24-28(27-11-8-12-29(31)23-27)19-22-33-20-17-26(18-21-33)16-15-25-9-4-2-5-10-25/h2-14,23,26,28H,15-22,24H2,1H3/t28-/m1/s1
InChIKeyGILLIBKHPUQVNU-MUUNZHRXSA-N
XLogP6.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.16
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide (CID 5482457) is N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide is CN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide?
The InChIKey is GILLIBKHPUQVNU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37ClN2O2S/c1-32(36(34,35)30-13-6-3-7-14-30)24-28(27-11-8-12-29(31)23-27)19-22-33-20-17-26(18-21-33)16-15-25-9-4-2-5-10-25/h2-14,23,26,28H,15-22,24H2,1H3/t28-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide?
N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide has a molecular weight of 525.16 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-4-[4-(2-phenylethyl)piperidin-1-yl]butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 5482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).