3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid

C12H16ClNO5S — CID 126813815

IUPAC3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(C)[C@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(8(2)19-3)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyLYNODXCNAJDWPR-JAMMHHFISA-N
MW321.78 g/mol
LogP1.74
Rot. Bonds6

About 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid

3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid (PubChem CID 126813815) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid
PubChem CID126813815
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid
SMILESCOC(C)[C@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-7(8(2)19-3)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16)/t7-,8?/m0/s1
InChIKeyLYNODXCNAJDWPR-JAMMHHFISA-N
XLogP1.74
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43084932
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-chloro-4-sulfamoylbenzoic acid
CID 47003139
methyl 4-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-3-chlorobenzoate
CID 119983276
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
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
4-(1-cyanopropan-2-ylsulfamoyl)-3-methoxybenzoic acid
CID 102694796
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132
methyl 3-chloro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]sulfamoyl]benzoate
CID 94812176
4-(1-methoxypropan-2-ylamino)-3-(propan-2-ylsulfamoyl)benzoic acid
CID 132651455
4-(3,3-dimethylbutan-2-ylsulfamoyl)benzoic acid
CID 104827566

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid (CID 126813815) is 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid is COC(C)[C@H](C)NS(=O)(=O)c1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is LYNODXCNAJDWPR-JAMMHHFISA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-7(8(2)19-3)14-20(17,18)11-5-4-9(12(15)16)6-10(11)13/h4-8,14H,1-3H3,(H,15,16)/t7-,8?/m0/s1.
What are the key properties of 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid?
3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 321.78 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2S)-3-methoxybutan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 126813815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).