4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide

C9H13F3N2O2S — CID 106386258

IUPAC4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1cc[nH]c1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h2,4,6,13-14H,1,3,5,7H2
InChIKeyJWDWYXKLBNPVQM-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.78
Rot. Bonds6

About 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide (PubChem CID 106386258) has the molecular formula C9H13F3N2O2S and a molecular weight of 270.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide
PubChem CID106386258
Molecular FormulaC9H13F3N2O2S
Molecular Weight270.28 g/mol
Exact Mass270.06
IUPAC Name4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1cc[nH]c1
InChIInChI=1S/C9H13F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h2,4,6,13-14H,1,3,5,7H2
InChIKeyJWDWYXKLBNPVQM-UHFFFAOYSA-N
XLogP1.78
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide (CID 106386258) is 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCc1cc[nH]c1.
What is the InChIKey of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide?
The InChIKey is JWDWYXKLBNPVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2S/c10-9(11,12)3-1-5-17(15,16)14-7-8-2-4-13-6-8/h2,4,6,13-14H,1,3,5,7H2.
What are the key properties of 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide has a molecular weight of 270.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1H-pyrrol-3-ylmethyl)butane-1-sulfonamide is sourced from PubChem (CID 106386258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).