1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate

C13H17F3N2O4S — CID 175325340

IUPAC1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate
SMILESCC(OC(=O)S(=O)(=O)NC1(C(F)(F)F)CCCC1)n1cccc1
InChIInChI=1S/C13H17F3N2O4S/c1-10(18-8-4-5-9-18)22-11(19)23(20,21)17-12(13(14,15)16)6-2-3-7-12/h4-5,8-10,17H,2-3,6-7H2,1H3
InChIKeySXZKOFSTYVBYRM-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.94
Rot. Bonds4

About 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate

1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate (PubChem CID 175325340) has the molecular formula C13H17F3N2O4S and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate.

Molecular Properties

Compound Name1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate
PubChem CID175325340
Molecular FormulaC13H17F3N2O4S
Molecular Weight354.35 g/mol
Exact Mass354.09
IUPAC Name1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate
SMILESCC(OC(=O)S(=O)(=O)NC1(C(F)(F)F)CCCC1)n1cccc1
InChIInChI=1S/C13H17F3N2O4S/c1-10(18-8-4-5-9-18)22-11(19)23(20,21)17-12(13(14,15)16)6-2-3-7-12/h4-5,8-10,17H,2-3,6-7H2,1H3
InChIKeySXZKOFSTYVBYRM-UHFFFAOYSA-N
XLogP2.94
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate?
The IUPAC name of 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate (CID 175325340) is 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate.
What is the SMILES notation for 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate?
The canonical SMILES for 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate is CC(OC(=O)S(=O)(=O)NC1(C(F)(F)F)CCCC1)n1cccc1.
What is the InChIKey of 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate?
The InChIKey is SXZKOFSTYVBYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4S/c1-10(18-8-4-5-9-18)22-11(19)23(20,21)17-12(13(14,15)16)6-2-3-7-12/h4-5,8-10,17H,2-3,6-7H2,1H3.
What are the key properties of 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate?
1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate has a molecular weight of 354.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-ylethyl [1-(trifluoromethyl)cyclopentyl]sulfamoylformate is sourced from PubChem (CID 175325340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).