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

C30H35ClN2O3S — CID 23285285

IUPACN-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H35ClN2O3S/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29/h3-15,22,26H,16-21,23H2,1-2H3
InChIKeyHSUXSYPNNJMRLC-UHFFFAOYSA-N
MW539.14 g/mol
LogP5.76
Rot. Bonds10

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

N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (PubChem CID 23285285) has the molecular formula C30H35ClN2O3S and a molecular weight of 539.14 g/mol. Its IUPAC name is N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
PubChem CID23285285
Molecular FormulaC30H35ClN2O3S
Molecular Weight539.14 g/mol
Exact Mass538.21
IUPAC NameN-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIInChI=1S/C30H35ClN2O3S/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29/h3-15,22,26H,16-21,23H2,1-2H3
InChIKeyHSUXSYPNNJMRLC-UHFFFAOYSA-N
XLogP5.76
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.14
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide (CID 23285285) is N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide is CC(=O)C1(c2ccccc2)CCN(CCC(CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
The InChIKey is HSUXSYPNNJMRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O3S/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29/h3-15,22,26H,16-21,23H2,1-2H3.
What are the key properties of N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide?
N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide has a molecular weight of 539.14 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 23285285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).