1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide

C12H19F3N2O3S — CID 115522721

IUPAC1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCCC(F)(F)F)cc1CO
InChIInChI=1S/C12H19F3N2O3S/c1-2-17-8-11(7-10(17)9-18)21(19,20)16-6-4-3-5-12(13,14)15/h7-8,16,18H,2-6,9H2,1H3
InChIKeyBEZNNMAGIHSRQJ-UHFFFAOYSA-N
MW328.36 g/mol
LogP2.01
Rot. Bonds8

About 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide

1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide (PubChem CID 115522721) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
PubChem CID115522721
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Name1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide
SMILESCCn1cc(S(=O)(=O)NCCCCC(F)(F)F)cc1CO
InChIInChI=1S/C12H19F3N2O3S/c1-2-17-8-11(7-10(17)9-18)21(19,20)16-6-4-3-5-12(13,14)15/h7-8,16,18H,2-6,9H2,1H3
InChIKeyBEZNNMAGIHSRQJ-UHFFFAOYSA-N
XLogP2.01
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.01
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

5-(aminomethyl)-1-ethyl-N-(4,4,4-trifluorobutyl)pyrrole-3-sulfonamide
CID 115522822
1-ethyl-4-(4,4,4-trifluorobutylsulfamoyl)pyrrole-2-carboxylic acid
CID 115515817
5-(hydroxymethyl)-N-(5-methoxypentyl)-1-propylpyrrole-3-sulfonamide
CID 106002042
N-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-5-(hydroxymethyl)pyrrole-3-sulfonamide
CID 106044499
5-(aminomethyl)-1-ethyl-N-(4-methylsulfanylbutyl)pyrrole-3-sulfonamide
CID 106078027
5-(aminomethyl)-1-ethyl-N-(5-methylsulfanylpentyl)pyrrole-3-sulfonamide
CID 106093650
5-(hydroxymethyl)-1-propyl-N-(2,2,3,3-tetrafluoropropyl)pyrrole-3-sulfonamide
CID 106295811
1-ethyl-5-(hydroxymethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]pyrrole-3-sulfonamide
CID 106000807
5-(aminomethyl)-N-(3-cyclopentylpropyl)-1-ethylpyrrole-3-sulfonamide
CID 106094516
1-ethyl-5-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-3-sulfonamide
CID 106410426
5-(hydroxymethyl)-1-methyl-N-(5-methylhexyl)pyrrole-3-sulfonamide
CID 115327459
5-(aminomethyl)-1-ethyl-N-(3-propoxypropyl)pyrrole-3-sulfonamide
CID 106074138

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide?
The IUPAC name of 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide (CID 115522721) is 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide?
The canonical SMILES for 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide is CCn1cc(S(=O)(=O)NCCCCC(F)(F)F)cc1CO.
What is the InChIKey of 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide?
The InChIKey is BEZNNMAGIHSRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-2-17-8-11(7-10(17)9-18)21(19,20)16-6-4-3-5-12(13,14)15/h7-8,16,18H,2-6,9H2,1H3.
What are the key properties of 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide?
1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide has a molecular weight of 328.36 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 115522721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).