3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide

C14H16N4O2S — CID 103202996

IUPAC3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H16N4O2S/c1-10-3-4-13(21(16,19)20)6-14(10)17-8-11-5-12(7-15)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H2,16,19,20)
InChIKeyYBHPMFUZUPBFNZ-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.46
Rot. Bonds4

About 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide

3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide (PubChem CID 103202996) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
PubChem CID103202996
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)n(C)c1
InChIInChI=1S/C14H16N4O2S/c1-10-3-4-13(21(16,19)20)6-14(10)17-8-11-5-12(7-15)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H2,16,19,20)
InChIKeyYBHPMFUZUPBFNZ-UHFFFAOYSA-N
XLogP1.46
TPSA100.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
4-[(2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202443
3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 66414175
3-[(2-cyanophenyl)methylamino]-4-methylbenzenesulfonamide
CID 107935920
4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
4-[(4-hydroxy-2-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203332
4-[(3-methoxy-2,4-dimethylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202971
3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
CID 64830945
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572
4-[(2-chloro-4-methylanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202667
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide (CID 103202996) is 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1NCc1cc(C#N)n(C)c1.
What is the InChIKey of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The InChIKey is YBHPMFUZUPBFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-10-3-4-13(21(16,19)20)6-14(10)17-8-11-5-12(7-15)18(2)9-11/h3-6,9,17H,8H2,1-2H3,(H2,16,19,20).
What are the key properties of 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide has a molecular weight of 304.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 103202996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).