2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

C13H18N2O5S — CID 62818725

IUPAC2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-4-15(13(2,3)12(17)18)21(19,20)10-7-5-9(6-8-10)11(14)16/h5-8H,4H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeySBXAHDOOKIMRLJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.66
Rot. Bonds6

About 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid

2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62818725) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
PubChem CID62818725
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C13H18N2O5S/c1-4-15(13(2,3)12(17)18)21(19,20)10-7-5-9(6-8-10)11(14)16/h5-8H,4H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeySBXAHDOOKIMRLJ-UHFFFAOYSA-N
XLogP0.66
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 62818367
2-[ethyl-(4-propan-2-ylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62817138
4-[ethyl(hydroxy)sulfamoyl]benzamide
CID 91012297
3-[(4-carbamoylphenyl)sulfonyl-ethylamino]butanoic acid
CID 62826009
2-[ethyl(sulfamoyl)amino]-2-methylpropanoic acid
CID 114958849
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide
CID 79652029
4-[(3-amino-2,2-dimethylpropyl)-methylsulfamoyl]benzamide;hydrochloride
CID 119991586
4-[propyl(2,2,2-trifluoroethyl)sulfamoyl]benzamide
CID 51098722
2-[(5-bromo-2-methylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817848
4-[methoxy(methyl)sulfamoyl]benzamide
CID 47116565
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 116527347
2-[(2-chloro-3-pyridinyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62817489

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid (CID 62818725) is 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is SBXAHDOOKIMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-4-15(13(2,3)12(17)18)21(19,20)10-7-5-9(6-8-10)11(14)16/h5-8H,4H2,1-3H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid?
2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)sulfonyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62818725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).