4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid

C12H16ClNO5S — CID 79254529

IUPAC4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(2)10(6-15)14-20(18,19)11-5-8(12(16)17)3-4-9(11)13/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyJDORDHVLDXFLPP-SNVBAGLBSA-N
MW321.78 g/mol
LogP1.33
Rot. Bonds6

About 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid

4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 79254529) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
PubChem CID79254529
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(2)10(6-15)14-20(18,19)11-5-8(12(16)17)3-4-9(11)13/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m1/s1
InChIKeyJDORDHVLDXFLPP-SNVBAGLBSA-N
XLogP1.33
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid with MolForge

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Related Compounds

4-chloro-3-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]benzoic acid
CID 107216345
5-amino-2-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79248425
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
4-[4-chloro-3-(propan-2-ylsulfamoyl)phenyl]-4-oxobutanoic acid
CID 69466886
3,4-dichloro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 21078673
3-chloro-4-[(1-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 79245289
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
3-fluoro-4-[(1-hydroxy-4-methylpentan-3-yl)sulfamoyl]benzoic acid
CID 106348582
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid (CID 79254529) is 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid is CC(C)[C@@H](CO)NS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is JDORDHVLDXFLPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-7(2)10(6-15)14-20(18,19)11-5-8(12(16)17)3-4-9(11)13/h3-5,7,10,14-15H,6H2,1-2H3,(H,16,17)/t10-/m1/s1.
What are the key properties of 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid?
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 321.78 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 79254529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).