4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide

C13H13N3O2S — CID 103723821

IUPAC4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H13N3O2S/c1-16-7-6-12(10-16)9-15-19(17,18)13-4-2-11(8-14)3-5-13/h2-7,10,15H,9H2,1H3
InChIKeyJQHMAKSQQWEQJK-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.38
Rot. Bonds4

About 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide

4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide (PubChem CID 103723821) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
PubChem CID103723821
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
SMILESCn1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C13H13N3O2S/c1-16-7-6-12(10-16)9-15-19(17,18)13-4-2-11(8-14)3-5-13/h2-7,10,15H,9H2,1H3
InChIKeyJQHMAKSQQWEQJK-UHFFFAOYSA-N
XLogP1.38
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782569
4-cyano-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82873625
[4-[[(4-cyanophenyl)sulfonylamino]methyl]phenyl]methyl-dimethylazanium
CID 9191393
4-cyano-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzenesulfonamide
CID 115990135
2-cyano-N-[(1-methylpyrrol-3-yl)methyl]pyridine-3-sulfonamide
CID 106546424
4-cyano-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311549
4-chloro-N-[(1-methylpyrrol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 106390737
3-fluoro-N-[(1-methylpyrrol-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 106390739
2-bromo-5-[(1-methylpyrrol-3-yl)methylsulfamoyl]benzoic acid
CID 106390616
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
2-chloro-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110782630
4-ethyl-N-[2-(1-methylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789250

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide (CID 103723821) is 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide is Cn1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
The InChIKey is JQHMAKSQQWEQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-16-7-6-12(10-16)9-15-19(17,18)13-4-2-11(8-14)3-5-13/h2-7,10,15H,9H2,1H3.
What are the key properties of 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide?
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide has a molecular weight of 275.33 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103723821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).