3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid

C12H17NO6S — CID 66186486

IUPAC3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)(O)CO
InChIInChI=1S/C12H17NO6S/c1-8-9(11(15)16)4-3-5-10(8)20(18,19)13-6-12(2,17)7-14/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyYNXJFXXWHUUYSM-UHFFFAOYSA-N
MW303.34 g/mol
LogP-0.29
Rot. Bonds6

About 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid

3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid (PubChem CID 66186486) has the molecular formula C12H17NO6S and a molecular weight of 303.34 g/mol. Its IUPAC name is 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
PubChem CID66186486
Molecular FormulaC12H17NO6S
Molecular Weight303.34 g/mol
Exact Mass303.08
IUPAC Name3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)(O)CO
InChIInChI=1S/C12H17NO6S/c1-8-9(11(15)16)4-3-5-10(8)20(18,19)13-6-12(2,17)7-14/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,16)
InChIKeyYNXJFXXWHUUYSM-UHFFFAOYSA-N
XLogP-0.29
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyanomethylsulfamoyl)-2-methylbenzoic acid
CID 63743988
3-(2-acetamidoethylsulfamoyl)-2-methylbenzoic acid
CID 63742484
3-(2,3-dimethylbutylsulfamoyl)-2-methylbenzoic acid
CID 64570035
3-[(4-hydroxy-2-methylbutyl)sulfamoyl]-2-methylbenzoic acid
CID 66091996
3-(but-3-enylsulfamoyl)-2-methylbenzoic acid
CID 113465362
3-(2,2-dimethoxyethylsulfamoyl)-2-methylbenzoic acid
CID 79548241
3-(3-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 55230128
3-(4-hydroxypentylsulfamoyl)-2-methylbenzoic acid
CID 106120528
3-(hex-5-ynylsulfamoyl)-2-methylbenzoic acid
CID 106208962
2-methyl-3-(3-propoxypropylsulfamoyl)benzoic acid
CID 82941000
3-[2-(furan-2-yl)ethylsulfamoyl]-2-methylbenzoic acid
CID 63743675
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methylbenzoic acid
CID 81413532

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid?
The IUPAC name of 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid (CID 66186486) is 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid is Cc1c(C(=O)O)cccc1S(=O)(=O)NCC(C)(O)CO.
What is the InChIKey of 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid?
The InChIKey is YNXJFXXWHUUYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6S/c1-8-9(11(15)16)4-3-5-10(8)20(18,19)13-6-12(2,17)7-14/h3-5,13-14,17H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid?
3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.29, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydroxy-2-methylpropyl)sulfamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 66186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).