3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide

C14H19N3O2S — CID 66414175

IUPAC3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCCn1ccc(CNc2cc(S(N)(=O)=O)ccc2C)c1
InChIInChI=1S/C14H19N3O2S/c1-3-17-7-6-12(10-17)9-16-14-8-13(20(15,18)19)5-4-11(14)2/h4-8,10,16H,3,9H2,1-2H3,(H2,15,18,19)
InChIKeyVIGLMMRMSHSICY-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.08
Rot. Bonds5

About 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide

3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide (PubChem CID 66414175) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
PubChem CID66414175
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
SMILESCCn1ccc(CNc2cc(S(N)(=O)=O)ccc2C)c1
InChIInChI=1S/C14H19N3O2S/c1-3-17-7-6-12(10-17)9-16-14-8-13(20(15,18)19)5-4-11(14)2/h4-8,10,16H,3,9H2,1-2H3,(H2,15,18,19)
InChIKeyVIGLMMRMSHSICY-UHFFFAOYSA-N
XLogP2.08
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]benzenesulfonamide
CID 66415356
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide
CID 103202996
3-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-4-methylbenzenesulfonamide
CID 64830945
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzenesulfonamide
CID 66400436
3-[(4-bromo-3-fluorophenyl)methylamino]-4-methylbenzenesulfonamide
CID 81432174
4-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzenesulfonamide
CID 66412336
4-chloro-3-[(3,4-dimethylphenyl)methylamino]benzenesulfonamide
CID 43791004
5-fluoro-2-methyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399856
4-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]benzenesulfonamide
CID 62747165
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
4-amino-3-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 106899228

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide (CID 66414175) is 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide is CCn1ccc(CNc2cc(S(N)(=O)=O)ccc2C)c1.
What is the InChIKey of 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
The InChIKey is VIGLMMRMSHSICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-17-7-6-12(10-17)9-16-14-8-13(20(15,18)19)5-4-11(14)2/h4-8,10,16H,3,9H2,1-2H3,(H2,15,18,19).
What are the key properties of 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide?
3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide has a molecular weight of 293.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrol-3-yl)methylamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66414175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).