5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide

C15H18F3N3O3S — CID 134233563

IUPAC5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2)c1F
InChIInChI=1S/C15H18F3N3O3S/c1-8(2)20-25(23,24)12-7-21(3)14(13(12)18)15(22)19-9-4-5-10(16)11(17)6-9/h4-8,15,19-20,22H,1-3H3
InChIKeyNBBXRPDWQRAKTP-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.23
Rot. Bonds6

About 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide

5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide (PubChem CID 134233563) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide.

Molecular Properties

Compound Name5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
PubChem CID134233563
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2)c1F
InChIInChI=1S/C15H18F3N3O3S/c1-8(2)20-25(23,24)12-7-21(3)14(13(12)18)15(22)19-9-4-5-10(16)11(17)6-9/h4-8,15,19-20,22H,1-3H3
InChIKeyNBBXRPDWQRAKTP-UHFFFAOYSA-N
XLogP2.23
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.23
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]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-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

Related Compounds

N-(3,4-difluorophenyl)-2,6-difluoro-3-(propan-2-ylsulfamoyl)benzamide
CID 90075291
2-[[5-[(3,4-difluorophenyl)carbamoyl]-4-fluoro-1-methylpyrrol-3-yl]sulfonylamino]-3-methoxybutanoic acid
CID 139462792
N-(3,4-difluorophenyl)-1-methyl-3-[(E)-prop-1-enyl]-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 139462791
3-fluoro-1-methyl-4-(propan-2-ylsulfamoyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrrole-2-carboxamide
CID 118295593
2-[3,4-bis(propan-2-ylsulfamoyl)pyrrol-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 20927515
3-chloro-N-(3,4-difluorophenyl)-1-methyl-4-[(1,1,1-trifluoropropan-2-ylamino)sulfamoyl]pyrrole-2-carboxamide
CID 162609065
N-(3,4-difluorophenyl)-3-fluoro-4-[(4-hydroxyoxolan-3-yl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336928
N-(3,4-difluorophenyl)-3-fluoro-4-[[(1R,2R)-2-(hydroxymethyl)cyclopentyl]sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 146336930
2-(3,4-difluoroanilino)-N-(3,4-difluorophenyl)propanamide
CID 51248549
1-(3,4-difluorophenyl)-3-(3,3-dimethylbutan-2-yl)urea
CID 3763326
N-[3-[1-(3,4-difluorophenyl)ethylsulfamoyl]-4-methylphenyl]acetamide
CID 78797689
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The IUPAC name of 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide (CID 134233563) is 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide.
What is the SMILES notation for 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The canonical SMILES for 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide is CC(C)NS(=O)(=O)c1cn(C)c(C(O)Nc2ccc(F)c(F)c2)c1F.
What is the InChIKey of 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
The InChIKey is NBBXRPDWQRAKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-8(2)20-25(23,24)12-7-21(3)14(13(12)18)15(22)19-9-4-5-10(16)11(17)6-9/h4-8,15,19-20,22H,1-3H3.
What are the key properties of 5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide?
5-[(3,4-difluoroanilino)-hydroxymethyl]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide has a molecular weight of 377.39 g/mol, XLogP of 2.23, 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]-4-fluoro-1-methyl-N-propan-2-ylpyrrole-3-sulfonamide is sourced from PubChem (CID 134233563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).