5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid

C12H17NO5S — CID 107215536

IUPAC5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-7-4-8(2)11(5-10(7)12(15)16)19(17,18)13-9(3)6-14/h4-5,9,13-14H,6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyMCSQYDMDVAHXOV-VIFPVBQESA-N
MW287.34 g/mol
LogP0.66
Rot. Bonds5

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

5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid (PubChem CID 107215536) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
PubChem CID107215536
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](C)CO)cc1C(=O)O
InChIInChI=1S/C12H17NO5S/c1-7-4-8(2)11(5-10(7)12(15)16)19(17,18)13-9(3)6-14/h4-5,9,13-14H,6H2,1-3H3,(H,15,16)/t9-/m0/s1
InChIKeyMCSQYDMDVAHXOV-VIFPVBQESA-N
XLogP0.66
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 43499094
5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 79237151
5-(4-methoxybutan-2-ylsulfamoyl)-2,4-dimethylbenzoic acid
CID 64604818
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490
2,4-dichloro-5-[[(2R)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 93081651
2-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215504
2,4-dimethyl-5-(2-methylpropoxysulfamoyl)benzoic acid
CID 82706185
5-bromo-2-fluoro-3-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]benzoic acid
CID 107215547
N-[(2R)-1-hydroxypropan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 39086779
5-(hexan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62199832
5-(1-cyanopropan-2-ylsulfamoyl)-2-hydroxy-4-methylbenzoic acid
CID 62093728
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The IUPAC name of 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid (CID 107215536) is 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The canonical SMILES for 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CO)cc1C(=O)O.
What is the InChIKey of 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
The InChIKey is MCSQYDMDVAHXOV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5S/c1-7-4-8(2)11(5-10(7)12(15)16)19(17,18)13-9(3)6-14/h4-5,9,13-14H,6H2,1-3H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid?
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 107215536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).