4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C21H24ClN3O4S — CID 46564162

IUPAC4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-15(2)20(26)24-11-13-25(14-12-24)21(27)18-5-3-4-6-19(18)23-30(28,29)17-9-7-16(22)8-10-17/h3-10,15,23H,11-14H2,1-2H3
InChIKeyATSPFEBKCHAFNQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP3.08
Rot. Bonds5

About 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 46564162) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID46564162
Molecular FormulaC21H24ClN3O4S
Molecular Weight449.96 g/mol
Exact Mass449.12
IUPAC Name4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCC(C)C(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24ClN3O4S/c1-15(2)20(26)24-11-13-25(14-12-24)21(27)18-5-3-4-6-19(18)23-30(28,29)17-9-7-16(22)8-10-17/h3-10,15,23H,11-14H2,1-2H3
InChIKeyATSPFEBKCHAFNQ-UHFFFAOYSA-N
XLogP3.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 2989258
N-[2-(aziridine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 2336130
4-chloro-N-[2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 39556509
N-[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 2967350
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
N-butan-2-yl-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 2947064
4-fluoro-N-[2-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55646336
4-phenoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28633685
2-[(4-methylphenyl)sulfonylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 3976213
N-[2-(4-aminopiperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 119375343
4-fluoro-N-[2-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 35342590
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 46564162) is 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is CC(C)C(=O)N1CCN(C(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is ATSPFEBKCHAFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-15(2)20(26)24-11-13-25(14-12-24)21(27)18-5-3-4-6-19(18)23-30(28,29)17-9-7-16(22)8-10-17/h3-10,15,23H,11-14H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 449.96 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46564162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).