N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide

C21H28N3O4S+ — CID 6965698

IUPACN-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-22-12-14-23(15-13-22)21(25)17-24(18-8-7-9-19(16-18)28-2)29(26,27)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3/p+1
InChIKeyMMBJDMRGRCOJNQ-UHFFFAOYSA-O
MW418.54 g/mol
LogP0.64
Rot. Bonds7

About N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide

N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide (PubChem CID 6965698) has the molecular formula C21H28N3O4S+ and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
PubChem CID6965698
Molecular FormulaC21H28N3O4S+
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide
SMILESCC[NH+]1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O4S/c1-3-22-12-14-23(15-13-22)21(25)17-24(18-8-7-9-19(16-18)28-2)29(26,27)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3/p+1
InChIKeyMMBJDMRGRCOJNQ-UHFFFAOYSA-O
XLogP0.64
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 28589854
N-(3,4-dimethylphenyl)-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 7477867
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-ethylacetamide
CID 3139093
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 1148691
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methoxy-N-phenylbenzenesulfonamide
CID 1138674
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(2,4-dimethoxyphenyl)benzenesulfonamide
CID 7853433
N-(4-methoxyphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2896526
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
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(1-phenylethyl)acetamide
CID 3139129
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide (CID 6965698) is N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide is CC[NH+]1CCN(C(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide?
The InChIKey is MMBJDMRGRCOJNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O4S/c1-3-22-12-14-23(15-13-22)21(25)17-24(18-8-7-9-19(16-18)28-2)29(26,27)20-10-5-4-6-11-20/h4-11,16H,3,12-15,17H2,1-2H3/p+1.
What are the key properties of N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide?
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide has a molecular weight of 418.54 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 6965698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).