5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide

C11H18F3N3O2S — CID 115522822

IUPAC5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1CN
InChIInChI=1S/C11H18F3N3O2S/c1-2-17-8-10(6-9(17)7-15)20(18,19)16-5-3-4-11(12,13)14/h6,8,16H,2-5,7,15H2,1H3
InChIKeyKVJFGYFNSNHAKJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.59
Rot. Bonds7

About 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide

5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide (PubChem CID 115522822) has the molecular formula C11H18F3N3O2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
PubChem CID115522822
Molecular FormulaC11H18F3N3O2S
Molecular Weight313.35 g/mol
Exact Mass313.11
IUPAC Name5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1CN
InChIInChI=1S/C11H18F3N3O2S/c1-2-17-8-10(6-9(17)7-15)20(18,19)16-5-3-4-11(12,13)14/h6,8,16H,2-5,7,15H2,1H3
InChIKeyKVJFGYFNSNHAKJ-UHFFFAOYSA-N
XLogP1.59
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
CID 115522721
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
CID 106078027
5-(aminomethyl)-N-(3-cyclopentylpropyl)-1-ethylpyrrole-3-sulfonamide
CID 106094516
5-(aminomethyl)-1-ethyl-N-(3-methylbutyl)pyrrole-3-sulfonamide
CID 106059039
5-(aminomethyl)-1-ethyl-N-(3-propoxypropyl)pyrrole-3-sulfonamide
CID 106074138
5-(aminomethyl)-1-ethyl-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106093650
5-(aminomethyl)-1-ethyl-N-[3-[methyl(propan-2-yl)amino]propyl]pyrrole-3-sulfonamide
CID 106095082
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
5-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-1-ethylpyrrole-3-sulfonamide
CID 106079056
5-(aminomethyl)-1-ethyl-N-[2-[2-methoxyethyl(methyl)amino]ethyl]pyrrole-3-sulfonamide
CID 106056421
5-(aminomethyl)-1-ethyl-N-pentan-2-ylpyrrole-3-sulfonamide
CID 114140372
5-(aminomethyl)-1-ethyl-N-(pyridin-2-ylmethyl)pyrrole-3-sulfonamide
CID 107658144

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide (CID 115522822) is 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCCCC(F)(F)F)cc1CN.
What is the InChIKey of 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide?
The InChIKey is KVJFGYFNSNHAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2S/c1-2-17-8-10(6-9(17)7-15)20(18,19)16-5-3-4-11(12,13)14/h6,8,16H,2-5,7,15H2,1H3.
What are the key properties of 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide?
5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide has a molecular weight of 313.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 115522822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).