3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid

C12H16N2O5S — CID 62675880

IUPAC3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1C(N)=O
InChIInChI=1S/C12H16N2O5S/c1-7-3-4-9(5-10(7)11(13)15)20(18,19)14-6-8(2)12(16)17/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17)
InChIKeyJBIPDFFEBZYHPU-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.09
Rot. Bonds6

About 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid

3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid (PubChem CID 62675880) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
PubChem CID62675880
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
SMILESCc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1C(N)=O
InChIInChI=1S/C12H16N2O5S/c1-7-3-4-9(5-10(7)11(13)15)20(18,19)14-6-8(2)12(16)17/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17)
InChIKeyJBIPDFFEBZYHPU-UHFFFAOYSA-N
XLogP0.09
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 103836901
5-[2-(2-hydroxypropylamino)ethylsulfamoyl]-2-methylbenzamide
CID 104593933
2-methyl-5-[3-(propan-2-ylamino)propylsulfamoyl]benzamide
CID 43606850
2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
2-methyl-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 3439524
5-[2-(dimethylamino)propylsulfamoyl]-2-methylbenzoic acid
CID 60748903
5-(2-methoxypropylsulfamoyl)-2-methylbenzoic acid
CID 102695710
5-[(2-fluorophenyl)methylsulfamoyl]-2-methylbenzamide
CID 34033824
CID 89275024
CID 89275024
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 104858816
3-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-2-methylpropanoic acid
CID 62674475
2-methyl-3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoic acid
CID 62676412

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid (CID 62675880) is 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid is Cc1ccc(S(=O)(=O)NCC(C)C(=O)O)cc1C(N)=O.
What is the InChIKey of 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid?
The InChIKey is JBIPDFFEBZYHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-7-3-4-9(5-10(7)11(13)15)20(18,19)14-6-8(2)12(16)17/h3-5,8,14H,6H2,1-2H3,(H2,13,15)(H,16,17).
What are the key properties of 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid?
3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62675880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).