5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide

C14H14F5N3O3S — CID 126493770

IUPAC5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(F)(F)F)cc1C(O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F5N3O3S/c1-22-6-9(26(24,25)20-7-14(17,18)19)5-12(22)13(23)21-8-2-3-10(15)11(16)4-8/h2-6,13,20-21,23H,7H2,1H3
InChIKeyYVYCYQYMPCVNMP-UHFFFAOYSA-N
MW399.34 g/mol
LogP2.25
Rot. Bonds6

About 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide

5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide (PubChem CID 126493770) has the molecular formula C14H14F5N3O3S and a molecular weight of 399.34 g/mol. Its IUPAC name is 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
PubChem CID126493770
Molecular FormulaC14H14F5N3O3S
Molecular Weight399.34 g/mol
Exact Mass399.07
IUPAC Name5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC(F)(F)F)cc1C(O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H14F5N3O3S/c1-22-6-9(26(24,25)20-7-14(17,18)19)5-12(22)13(23)21-8-2-3-10(15)11(16)4-8/h2-6,13,20-21,23H,7H2,1H3
InChIKeyYVYCYQYMPCVNMP-UHFFFAOYSA-N
XLogP2.25
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide 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 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide?
The IUPAC name of 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide (CID 126493770) is 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide?
The canonical SMILES for 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide is Cn1cc(S(=O)(=O)NCC(F)(F)F)cc1C(O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide?
The InChIKey is YVYCYQYMPCVNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5N3O3S/c1-22-6-9(26(24,25)20-7-14(17,18)19)5-12(22)13(23)21-8-2-3-10(15)11(16)4-8/h2-6,13,20-21,23H,7H2,1H3.
What are the key properties of 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide?
5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide has a molecular weight of 399.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluoroanilino)-hydroxymethyl]-1-methyl-N-(2,2,2-trifluoroethyl)pyrrole-3-sulfonamide is sourced from PubChem (CID 126493770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).