4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide

C15H21N3O2S — CID 79611433

IUPAC4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide
SMILESCCn1c(C)cc(CNc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C15H21N3O2S/c1-4-18-11(2)9-13(12(18)3)10-17-14-5-7-15(8-6-14)21(16,19)20/h5-9,17H,4,10H2,1-3H3,(H2,16,19,20)
InChIKeyMGFUXMMPCMCTGI-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.38
Rot. Bonds5

About 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide

4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide (PubChem CID 79611433) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide
PubChem CID79611433
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide
SMILESCCn1c(C)cc(CNc2ccc(S(N)(=O)=O)cc2)c1C
InChIInChI=1S/C15H21N3O2S/c1-4-18-11(2)9-13(12(18)3)10-17-14-5-7-15(8-6-14)21(16,19)20/h5-9,17H,4,10H2,1-3H3,(H2,16,19,20)
InChIKeyMGFUXMMPCMCTGI-UHFFFAOYSA-N
XLogP2.38
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 79611429
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788614
4-[(4-fluoro-2-methylphenyl)methylamino]benzenesulfonamide
CID 62124000
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-propan-2-ylaniline
CID 79605545
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912691
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,5-dimethylaniline
CID 79604328

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide (CID 79611433) is 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide is CCn1c(C)cc(CNc2ccc(S(N)(=O)=O)cc2)c1C.
What is the InChIKey of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide?
The InChIKey is MGFUXMMPCMCTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-4-18-11(2)9-13(12(18)3)10-17-14-5-7-15(8-6-14)21(16,19)20/h5-9,17H,4,10H2,1-3H3,(H2,16,19,20).
What are the key properties of 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide?
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79611433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).