4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide

C13H14N4O2S — CID 114649918

IUPAC4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(-n2cccc2C#N)c1
InChIInChI=1S/C13H14N4O2S/c1-2-16-20(18,19)11-5-6-12(15)13(8-11)17-7-3-4-10(17)9-14/h3-8,16H,2,15H2,1H3
InChIKeyDGYYPQZVXURHOQ-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.23
Rot. Bonds4

About 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide

4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide (PubChem CID 114649918) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide
PubChem CID114649918
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(-n2cccc2C#N)c1
InChIInChI=1S/C13H14N4O2S/c1-2-16-20(18,19)11-5-6-12(15)13(8-11)17-7-3-4-10(17)9-14/h3-8,16H,2,15H2,1H3
InChIKeyDGYYPQZVXURHOQ-UHFFFAOYSA-N
XLogP1.23
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(4,5-dimethylimidazol-1-yl)-N-ethylbenzenesulfonamide
CID 82901454
3-amino-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 114649938
1-(2-amino-5-bromophenyl)pyrrole-2-carbonitrile
CID 114649923
4-amino-3-(2-cyanoimidazol-1-yl)-N-methylbenzenesulfonamide
CID 82901603
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
4-amino-N-ethyl-3-(5-oxo-1,4-diazepan-1-yl)benzenesulfonamide
CID 82902271
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638
4-amino-3-[cyclobutylmethyl(methyl)amino]-N-ethylbenzenesulfonamide
CID 82900867
4-amino-N-ethyl-3-(2-methylphenoxy)benzenesulfonamide
CID 82903326
4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide (CID 114649918) is 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(-n2cccc2C#N)c1.
What is the InChIKey of 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide?
The InChIKey is DGYYPQZVXURHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-16-20(18,19)11-5-6-12(15)13(8-11)17-7-3-4-10(17)9-14/h3-8,16H,2,15H2,1H3.
What are the key properties of 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide?
4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide has a molecular weight of 290.35 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-cyanopyrrol-1-yl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 114649918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).