5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid

C14H21NO5S — CID 79237151

IUPAC5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CO)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-8(2)12(7-16)15-21(19,20)13-6-11(14(17)18)9(3)5-10(13)4/h5-6,8,12,15-16H,7H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyQZOWQKOAJTWSMS-GFCCVEGCSA-N
MW315.39 g/mol
LogP1.30
Rot. Bonds6

About 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid

5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 79237151) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID79237151
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@H](CO)C(C)C)cc1C(=O)O
InChIInChI=1S/C14H21NO5S/c1-8(2)12(7-16)15-21(19,20)13-6-11(14(17)18)9(3)5-10(13)4/h5-6,8,12,15-16H,7H2,1-4H3,(H,17,18)/t12-/m1/s1
InChIKeyQZOWQKOAJTWSMS-GFCCVEGCSA-N
XLogP1.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
5-chloro-2-fluoro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79236454
4-amino-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzenesulfonamide
CID 79248112
4-chloro-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]benzoic acid
CID 79254529
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
N-(1-hydroxy-3-methylbutan-2-yl)-2-methylbenzenesulfonamide
CID 79023963
2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185
5-bromo-4-[(1-hydroxy-3-methylbutan-2-yl)sulfamoyl]furan-2-carboxylic acid
CID 79253717
4-amino-N-(1-hydroxy-3-methylbutan-2-yl)-2,6-dimethylbenzenesulfonamide
CID 79588447

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid (CID 79237151) is 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N[C@H](CO)C(C)C)cc1C(=O)O.
What is the InChIKey of 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is QZOWQKOAJTWSMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-8(2)12(7-16)15-21(19,20)13-6-11(14(17)18)9(3)5-10(13)4/h5-6,8,12,15-16H,7H2,1-4H3,(H,17,18)/t12-/m1/s1.
What are the key properties of 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 79237151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).