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

C21H28N3O3S+ — CID 2279635

IUPAC4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)c2cccc(C)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-7-9-20(10-8-17)28(26,27)24(19-6-4-5-18(2)15-19)16-21(25)23-13-11-22(3)12-14-23/h4-10,15H,11-14,16H2,1-3H3/p+1
InChIKeyIKOKYBWMFZQZKY-UHFFFAOYSA-O
MW402.54 g/mol
LogP0.86
Rot. Bonds5

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

4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 2279635) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID2279635
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)c2cccc(C)c2)cc1
InChIInChI=1S/C21H27N3O3S/c1-17-7-9-20(10-8-17)28(26,27)24(19-6-4-5-18(2)15-19)16-21(25)23-13-11-22(3)12-14-23/h4-10,15H,11-14,16H2,1-3H3/p+1
InChIKeyIKOKYBWMFZQZKY-UHFFFAOYSA-O
XLogP0.86
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 7477867
4-methyl-N-(2-morpholin-4-yl-2-oxoethyl)-N-phenylbenzenesulfonamide
CID 4525809
ethyl 4-[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]piperazine-1-carboxylate
CID 51344103
1,3-dimethyl-N-(3-methylphenyl)-2-oxo-N-(2-oxo-2-piperidin-1-ylethyl)benzimidazole-5-sulfonamide
CID 19259371
4-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-phenylbenzenesulfonamide
CID 1142876
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126120205
N-(4-chlorophenyl)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126126073
N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 1000735
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476
N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 7457407

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (CID 2279635) is 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH+](C)CC2)c2cccc(C)c2)cc1.
What is the InChIKey of 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is IKOKYBWMFZQZKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-17-7-9-20(10-8-17)28(26,27)24(19-6-4-5-18(2)15-19)16-21(25)23-13-11-22(3)12-14-23/h4-10,15H,11-14,16H2,1-3H3/p+1.
What are the key properties of 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 402.54 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 2279635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).