4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide

C19H22F3NO2S — CID 130254013

IUPAC4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-8-10-17(19(22)12-15)16-9-7-13(20)11-18(16)21/h7-12,14,23H,3-6H2,1-2H3
InChIKeyTWLREXRNJYDBTI-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.02
Rot. Bonds8

About 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide

4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide (PubChem CID 130254013) has the molecular formula C19H22F3NO2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
PubChem CID130254013
Molecular FormulaC19H22F3NO2S
Molecular Weight385.45 g/mol
Exact Mass385.13
IUPAC Name4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide
SMILESCCCC(CCC)NS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-8-10-17(19(22)12-15)16-9-7-13(20)11-18(16)21/h7-12,14,23H,3-6H2,1-2H3
InChIKeyTWLREXRNJYDBTI-UHFFFAOYSA-N
XLogP5.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
N-heptan-4-yl-4-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 166804772
N-[(3R)-1-hydroxyhexan-3-yl]-4-(2,4,6-trifluorophenyl)benzenesulfonamide
CID 129034613
4-fluoro-3-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022413
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
N-(1-aminopentan-2-yl)-2-bromo-4-fluorobenzenesulfonamide
CID 65193170
N-(1-cyanobutyl)-2,4-difluorobenzenesulfonamide
CID 61124655
2-bromo-4,6-difluoro-N-octan-4-ylbenzenesulfonamide
CID 106025725
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894
2-[(4-fluorophenyl)sulfonylamino]pentanoate
CID 4282675

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The IUPAC name of 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide (CID 130254013) is 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide is CCCC(CCC)NS(=O)(=O)c1ccc(-c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
The InChIKey is TWLREXRNJYDBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO2S/c1-3-5-14(6-4-2)23-26(24,25)15-8-10-17(19(22)12-15)16-9-7-13(20)11-18(16)21/h7-12,14,23H,3-6H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide?
4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-3-fluoro-N-heptan-4-ylbenzenesulfonamide is sourced from PubChem (CID 130254013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).