5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid

C12H17NO5S — CID 107216134

IUPAC5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-3-9(7-14)13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyJPYNBGHMWGAYLE-SECBINFHSA-N
MW287.34 g/mol
LogP0.74
Rot. Bonds6

About 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid

5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid (PubChem CID 107216134) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
PubChem CID107216134
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
SMILESCC[C@H](CO)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO5S/c1-3-9(7-14)13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyJPYNBGHMWGAYLE-SECBINFHSA-N
XLogP0.74
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-hydroxybutan-2-ylsulfamoyl)-2-methoxybenzoic acid
CID 43498968
2-methyl-5-(3-methylpentan-2-ylsulfamoyl)benzoic acid
CID 61395216
5-(4-hydroxybutan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 83177838
5-(hexan-2-ylsulfamoyl)-2-methylbenzoic acid
CID 62199105
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-ethoxybenzoic acid
CID 65314855
2-methyl-5-(1-methylsulfonylpropan-2-ylsulfamoyl)benzoic acid
CID 64630006
5-(2-hydroxybutylsulfamoyl)-2-methylbenzoic acid
CID 113491967
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
4-amino-2-(1-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 102930934
3-bromo-2-methyl-5-(pentan-3-ylsulfamoyl)benzoic acid
CID 79568455
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107848139

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid (CID 107216134) is 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid is CC[C@H](CO)NS(=O)(=O)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid?
The InChIKey is JPYNBGHMWGAYLE-SECBINFHSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-3-9(7-14)13-19(17,18)10-5-4-8(2)11(6-10)12(15)16/h4-6,9,13-14H,3,7H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid?
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid has a molecular weight of 287.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 107216134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).