3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide

C18H13ClF2N2O2S — CID 112990324

IUPAC3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H13ClF2N2O2S/c19-12-2-1-3-16(10-12)26(24,25)23-14-6-4-13(5-7-14)22-15-8-9-17(20)18(21)11-15/h1-11,22-23H
InChIKeyPTCUYLGRSTXBHT-UHFFFAOYSA-N
MW394.83 g/mol
LogP5.16
Rot. Bonds5

About 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide

3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide (PubChem CID 112990324) has the molecular formula C18H13ClF2N2O2S and a molecular weight of 394.83 g/mol. Its IUPAC name is 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
PubChem CID112990324
Molecular FormulaC18H13ClF2N2O2S
Molecular Weight394.83 g/mol
Exact Mass394.04
IUPAC Name3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C18H13ClF2N2O2S/c19-12-2-1-3-16(10-12)26(24,25)23-14-6-4-13(5-7-14)22-15-8-9-17(20)18(21)11-15/h1-11,22-23H
InChIKeyPTCUYLGRSTXBHT-UHFFFAOYSA-N
XLogP5.16
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.83
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 889559
N-(4-bromo-3-fluorophenyl)-3-chlorobenzenesulfonamide
CID 65430879
4-chloro-N-(3,4-difluorophenyl)benzenesulfonamide
CID 5241140
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-fluorobenzenesulfonamide
CID 26967322
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
3-chloro-N-(5-fluoro-3-pyridinyl)benzenesulfonamide
CID 110872403
4-[(3-chlorophenyl)sulfonylamino]benzenecarbothioamide
CID 43120080
3-chloro-N-[4-(2-phenylethylamino)phenyl]benzenesulfonamide
CID 112983297
N-(3-chloro-4-fluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8501061
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-chloro-N-(4-chloro-3-hydroxyphenyl)benzenesulfonamide
CID 64788491

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide (CID 112990324) is 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(Nc2ccc(F)c(F)c2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide?
The InChIKey is PTCUYLGRSTXBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF2N2O2S/c19-12-2-1-3-16(10-12)26(24,25)23-14-6-4-13(5-7-14)22-15-8-9-17(20)18(21)11-15/h1-11,22-23H.
What are the key properties of 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide?
3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide has a molecular weight of 394.83 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(3,4-difluoroanilino)phenyl]benzenesulfonamide is sourced from PubChem (CID 112990324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).