2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid

C17H15FN2O4S2 — CID 66924775

IUPAC2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O4S2/c18-14-1-3-15(4-2-14)26(23,24)20-10-12(5-7-19-17(21)22)9-16(20)13-6-8-25-11-13/h1-4,6,8-11,19H,5,7H2,(H,21,22)
InChIKeyNUBWYBWTHOXFHB-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.40
Rot. Bonds6

About 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid

2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid (PubChem CID 66924775) has the molecular formula C17H15FN2O4S2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid
PubChem CID66924775
Molecular FormulaC17H15FN2O4S2
Molecular Weight394.45 g/mol
Exact Mass394.05
IUPAC Name2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid
SMILESO=C(O)NCCc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H15FN2O4S2/c18-14-1-3-15(4-2-14)26(23,24)20-10-12(5-7-19-17(21)22)9-16(20)13-6-8-25-11-13/h1-4,6,8-11,19H,5,7H2,(H,21,22)
InChIKeyNUBWYBWTHOXFHB-UHFFFAOYSA-N
XLogP3.40
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid 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 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid (CID 66924775) is 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid is O=C(O)NCCc1cc(-c2ccsc2)n(S(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid?
The InChIKey is NUBWYBWTHOXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4S2/c18-14-1-3-15(4-2-14)26(23,24)20-10-12(5-7-19-17(21)22)9-16(20)13-6-8-25-11-13/h1-4,6,8-11,19H,5,7H2,(H,21,22).
What are the key properties of 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid?
2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid has a molecular weight of 394.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfonyl-5-thiophen-3-ylpyrrol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66924775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).