1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide

C6H7F3N2O2S — CID 106386113

IUPAC1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H7F3N2O2S/c7-6(8,9)14(12,13)11-4-5-1-2-10-3-5/h1-3,10-11H,4H2
InChIKeyNXXKATZXRSFTCD-UHFFFAOYSA-N
MW228.20 g/mol
LogP0.95
Rot. Bonds3

About 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide

1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide (PubChem CID 106386113) has the molecular formula C6H7F3N2O2S and a molecular weight of 228.20 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide
PubChem CID106386113
Molecular FormulaC6H7F3N2O2S
Molecular Weight228.20 g/mol
Exact Mass228.02
IUPAC Name1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide
SMILESO=S(=O)(NCc1cc[nH]c1)C(F)(F)F
InChIInChI=1S/C6H7F3N2O2S/c7-6(8,9)14(12,13)11-4-5-1-2-10-3-5/h1-3,10-11H,4H2
InChIKeyNXXKATZXRSFTCD-UHFFFAOYSA-N
XLogP0.95
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide (CID 106386113) is 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide is O=S(=O)(NCc1cc[nH]c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide?
The InChIKey is NXXKATZXRSFTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N2O2S/c7-6(8,9)14(12,13)11-4-5-1-2-10-3-5/h1-3,10-11H,4H2.
What are the key properties of 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide?
1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide has a molecular weight of 228.20 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-(1H-pyrrol-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 106386113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).