N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

C23H32N3O3S+ — CID 7477867

IUPACN-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-5-24-12-14-25(15-13-24)23(27)17-26(21-9-8-19(3)20(4)16-21)30(28,29)22-10-6-18(2)7-11-22/h6-11,16H,5,12-15,17H2,1-4H3/p+1
InChIKeyZIYRGMJANITKLX-UHFFFAOYSA-O
MW430.59 g/mol
LogP1.55
Rot. Bonds6

About N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide

N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 7477867) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
PubChem CID7477867
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC NameN-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-5-24-12-14-25(15-13-24)23(27)17-26(21-9-8-19(3)20(4)16-21)30(28,29)22-10-6-18(2)7-11-22/h6-11,16H,5,12-15,17H2,1-4H3/p+1
InChIKeyZIYRGMJANITKLX-UHFFFAOYSA-O
XLogP1.55
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 1296448
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
N-(3,4-dimethylphenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 51345243
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
CID 6965698
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126185440
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
N-(3-chloro-4-methoxyphenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 999403
4-chloro-N-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126186931
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-(4-fluorophenyl)-4-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 1009849
N-cyclohexyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-methylacetamide
CID 30306216
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(1-methylpiperidin-4-yl)acetamide
CID 99971076

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide (CID 7477867) is N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is CC[NH+]1CCN(C(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
The InChIKey is ZIYRGMJANITKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-5-24-12-14-25(15-13-24)23(27)17-26(21-9-8-19(3)20(4)16-21)30(28,29)22-10-6-18(2)7-11-22/h6-11,16H,5,12-15,17H2,1-4H3/p+1.
What are the key properties of N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide?
N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 430.59 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 7477867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).