4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

C23H30ClN3O3S — CID 2951318

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H30ClN3O3S/c1-18(2)17-25-31(29,30)22-9-6-19(7-10-22)8-11-23(28)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-7,9-10,16,18,25H,8,11-15,17H2,1-2H3
InChIKeyIBXBEGHEJVSNFH-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.56
Rot. Bonds8

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 2951318) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID2951318
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C23H30ClN3O3S/c1-18(2)17-25-31(29,30)22-9-6-19(7-10-22)8-11-23(28)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-7,9-10,16,18,25H,8,11-15,17H2,1-2H3
InChIKeyIBXBEGHEJVSNFH-UHFFFAOYSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide (CID 2951318) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is IBXBEGHEJVSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-18(2)17-25-31(29,30)22-9-6-19(7-10-22)8-11-23(28)27-14-12-26(13-15-27)21-5-3-4-20(24)16-21/h3-7,9-10,16,18,25H,8,11-15,17H2,1-2H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 464.03 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 2951318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).