4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

C20H25ClN3O3S+ — CID 2229651

IUPAC4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-16-4-3-5-18(14-16)24(15-20(25)23-12-10-22(2)11-13-23)28(26,27)19-8-6-17(21)7-9-19/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyLXGBTOHOVDRCBZ-UHFFFAOYSA-O
MW422.96 g/mol
LogP1.20
Rot. Bonds5

About 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 2229651) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID2229651
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC Name4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1cccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-16-4-3-5-18(14-16)24(15-20(25)23-12-10-22(2)11-13-23)28(26,27)19-8-6-17(21)7-9-19/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyLXGBTOHOVDRCBZ-UHFFFAOYSA-O
XLogP1.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
4-chloro-N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296448
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 7457407
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
1,3-dimethyl-N-(3-methylphenyl)-2-oxo-N-(2-oxo-2-piperidin-1-ylethyl)benzimidazole-5-sulfonamide
CID 19259371
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4268045
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,6-difluorophenyl)acetamide
CID 3284151
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2238379
N-(3-chlorophenyl)-4-methoxy-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1318370
ethyl 4-[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]piperazine-1-carboxylate
CID 2899671

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (CID 2229651) is 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is Cc1cccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is LXGBTOHOVDRCBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-16-4-3-5-18(14-16)24(15-20(25)23-12-10-22(2)11-13-23)28(26,27)19-8-6-17(21)7-9-19/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 422.96 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 2229651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).