2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

C12H15ClFNO5S — CID 81450456

IUPAC2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(CCO)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClFNO5S/c1-7(2-3-16)6-15-21(19,20)8-4-9(12(17)18)11(13)10(14)5-8/h4-5,7,15-16H,2-3,6H2,1H3,(H,17,18)
InChIKeyAZPRDBAXZSQIPL-UHFFFAOYSA-N
MW339.77 g/mol
LogP1.47
Rot. Bonds7

About 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid

2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (PubChem CID 81450456) has the molecular formula C12H15ClFNO5S and a molecular weight of 339.77 g/mol. Its IUPAC name is 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
PubChem CID81450456
Molecular FormulaC12H15ClFNO5S
Molecular Weight339.77 g/mol
Exact Mass339.03
IUPAC Name2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
SMILESCC(CCO)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C12H15ClFNO5S/c1-7(2-3-16)6-15-21(19,20)8-4-9(12(17)18)11(13)10(14)5-8/h4-5,7,15-16H,2-3,6H2,1H3,(H,17,18)
InChIKeyAZPRDBAXZSQIPL-UHFFFAOYSA-N
XLogP1.47
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-fluoro-5-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83177835
2-chloro-3-fluoro-5-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120518
2-chloro-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-3-fluorobenzoic acid
CID 81452105
3-amino-5-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66092430
2-chloro-3-fluoro-5-(pent-3-ynylsulfamoyl)benzoic acid
CID 116642752
2-chloro-3-fluoro-5-(1-methoxypropan-2-ylsulfamoyl)benzoic acid
CID 81461406
5-(tert-butylsulfamoyl)-2-chloro-3-fluorobenzoic acid
CID 81461252
2-chloro-3-fluoro-5-(2-methylbutylsulfonyl)benzoic acid
CID 81461807
2-chloro-5-(1-cyclopropylpropan-2-ylsulfamoyl)-3-fluorobenzoic acid
CID 81451923
3-amino-4-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66091028
3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]-4-methylbenzoic acid
CID 66092701
5-[(2-amino-2-oxoethoxy)sulfamoyl]-2-chloro-3-fluorobenzoic acid
CID 115992021

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid (CID 81450456) is 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is CC(CCO)CNS(=O)(=O)c1cc(F)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
The InChIKey is AZPRDBAXZSQIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO5S/c1-7(2-3-16)6-15-21(19,20)8-4-9(12(17)18)11(13)10(14)5-8/h4-5,7,15-16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid?
2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid has a molecular weight of 339.77 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-5-[(4-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81450456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).