3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid

C13H8BrClFNO4S — CID 68863143

IUPAC3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc(Br)c1Cl
InChIInChI=1S/C13H8BrClFNO4S/c14-7-5-6-9(11(12(7)15)13(18)19)17-22(20,21)10-4-2-1-3-8(10)16/h1-6,17H,(H,18,19)
InChIKeyDECWLEJDHXJFFL-UHFFFAOYSA-N
MW408.63 g/mol
LogP3.74
Rot. Bonds4

About 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid

3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid (PubChem CID 68863143) has the molecular formula C13H8BrClFNO4S and a molecular weight of 408.63 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
PubChem CID68863143
Molecular FormulaC13H8BrClFNO4S
Molecular Weight408.63 g/mol
Exact Mass406.90
IUPAC Name3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid
SMILESO=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc(Br)c1Cl
InChIInChI=1S/C13H8BrClFNO4S/c14-7-5-6-9(11(12(7)15)13(18)19)17-22(20,21)10-4-2-1-3-8(10)16/h1-6,17H,(H,18,19)
InChIKeyDECWLEJDHXJFFL-UHFFFAOYSA-N
XLogP3.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 43443122
3-ethenyl-6-[(2-fluorophenyl)sulfonylamino]-2-methylbenzoic acid
CID 90971823
N-(2-bromo-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 28939220
3-[(2-fluorophenyl)sulfonylamino]naphthalene-2-carboxylic acid
CID 16776827
2-[(2,5-dichlorophenyl)sulfonylamino]-6-fluorobenzoic acid
CID 51116002
N-(5-bromo-4-fluoro-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 103223902
N-(4-bromo-2-methylphenyl)-2-fluorobenzenesulfonamide
CID 7938529
N-(4-bromo-2,3-dichlorophenyl)-2-methylbenzenesulfonamide
CID 107794350
(3aS,9bS)-7-[(2-fluorophenyl)sulfonylamino]-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromene-6-carboxylic acid
CID 70984712
3,4-dichloro-5-[(2-fluorophenyl)sulfamoyl]benzoic acid
CID 2380504
5-chloro-2-fluoro-N-(2-fluorophenyl)benzenesulfonamide
CID 110759379
N-(2-bromo-6-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 104922640

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid (CID 68863143) is 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid is O=C(O)c1c(NS(=O)(=O)c2ccccc2F)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid?
The InChIKey is DECWLEJDHXJFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNO4S/c14-7-5-6-9(11(12(7)15)13(18)19)17-22(20,21)10-4-2-1-3-8(10)16/h1-6,17H,(H,18,19).
What are the key properties of 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid?
3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid has a molecular weight of 408.63 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-[(2-fluorophenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 68863143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).