4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

C21H27N3O3S — CID 1143165

IUPAC4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2C)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)28(26,27)24(20-7-5-4-6-18(20)2)16-21(25)23-14-12-22(3)13-15-23/h4-11H,12-16H2,1-3H3
InChIKeyVUKGYNJOLRHMMI-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.27
Rot. Bonds5

About 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 1143165) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID1143165
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2C)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)28(26,27)24(20-7-5-4-6-18(20)2)16-21(25)23-14-12-22(3)13-15-23/h4-11H,12-16H2,1-3H3
InChIKeyVUKGYNJOLRHMMI-UHFFFAOYSA-N
XLogP2.27
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(2-methoxyphenyl)-4-methylbenzenesulfonamide
CID 1091470
4-chloro-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)benzenesulfonamide
CID 2977182
N-(2-ethoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21371946
N-(2-methoxyphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21213825
4-ethoxy-N-(4-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1137873
N-(2-methoxyphenyl)-4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 1163324
N-(2,5-dimethylphenyl)-4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1339263
N-(3-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 53279477
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 51343926
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126142007

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 1143165) is 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(C)CC2)c2ccccc2C)cc1.
What is the InChIKey of 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is VUKGYNJOLRHMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-17-8-10-19(11-9-17)28(26,27)24(20-7-5-4-6-18(20)2)16-21(25)23-14-12-22(3)13-15-23/h4-11H,12-16H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 401.53 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1143165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).