N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide

C13H8ClF4NO2S — CID 4994625

IUPACN-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(F)c1Cl)c1ccc(F)cc1F
InChIInChI=1S/C13H8ClF4NO2S/c14-13-8(9(16)2-3-10(13)17)6-19-22(20,21)12-4-1-7(15)5-11(12)18/h1-5,19H,6H2
InChIKeyZEQJPBFHVXOECY-UHFFFAOYSA-N
MW353.72 g/mol
LogP3.37
Rot. Bonds4

About N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide

N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 4994625) has the molecular formula C13H8ClF4NO2S and a molecular weight of 353.72 g/mol. Its IUPAC name is N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID4994625
Molecular FormulaC13H8ClF4NO2S
Molecular Weight353.72 g/mol
Exact Mass352.99
IUPAC NameN-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(NCc1c(F)ccc(F)c1Cl)c1ccc(F)cc1F
InChIInChI=1S/C13H8ClF4NO2S/c14-13-8(9(16)2-3-10(13)17)6-19-22(20,21)12-4-1-7(15)5-11(12)18/h1-5,19H,6H2
InChIKeyZEQJPBFHVXOECY-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-N-[(2-hydroxyphenyl)methyl]benzenesulfonamide
CID 115753831
2,4-dichloro-N-[(3-chloro-2,6-difluorophenyl)methyl]benzenesulfonamide
CID 3710216
2,4-difluoro-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 3821577
N-[(2-chloro-3,6-difluorophenyl)methyl]-4-phenylbenzenesulfonamide
CID 3266947
2,4-difluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 27305807
2,4-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]benzenesulfonamide
CID 3315110
N-(3,3-difluoro-2-hydroxypropyl)-2,4-difluorobenzenesulfonamide
CID 113318786
4-chloro-N-(2,4-difluorophenyl)-2-fluorobenzenesulfonamide
CID 4968602
N-[[4-(aminomethyl)phenyl]methyl]-4-chloro-2-fluorobenzenesulfonamide
CID 81094378
N-[(3-chloro-2,6-difluorophenyl)methyl]-2-fluorobenzenesulfonamide
CID 5239900
2,4-difluoro-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883353
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide (CID 4994625) is N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(NCc1c(F)ccc(F)c1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is ZEQJPBFHVXOECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO2S/c14-13-8(9(16)2-3-10(13)17)6-19-22(20,21)12-4-1-7(15)5-11(12)18/h1-5,19H,6H2.
What are the key properties of N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide?
N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 353.72 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3,6-difluorophenyl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 4994625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).