4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide

C22H28ClN3O3S — CID 4020171

IUPAC4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-17(2)24-30(28,29)21-9-6-18(7-10-21)8-11-22(27)26-14-12-25(13-15-26)20-5-3-4-19(23)16-20/h3-7,9-10,16-17,24H,8,11-15H2,1-2H3
InChIKeyZQXWITACGUGKIN-UHFFFAOYSA-N
MW450.00 g/mol
LogP3.31
Rot. Bonds7

About 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide

4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 4020171) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
PubChem CID4020171
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC Name4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3S/c1-17(2)24-30(28,29)21-9-6-18(7-10-21)8-11-22(27)26-14-12-25(13-15-26)20-5-3-4-19(23)16-20/h3-7,9-10,16-17,24H,8,11-15H2,1-2H3
InChIKeyZQXWITACGUGKIN-UHFFFAOYSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 53.31
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-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide (CID 4020171) is 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=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-propan-2-ylbenzenesulfonamide?
The InChIKey is ZQXWITACGUGKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-17(2)24-30(28,29)21-9-6-18(7-10-21)8-11-22(27)26-14-12-25(13-15-26)20-5-3-4-19(23)16-20/h3-7,9-10,16-17,24H,8,11-15H2,1-2H3.
What are the key properties of 4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide?
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 450.00 g/mol, XLogP of 3.31, 7 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 4020171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).