3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid

C13H18N2O5S — CID 81067194

IUPAC3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)NCC(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(7-12(16)17)8-15-21(19,20)11-5-3-10(4-6-11)13(18)14-2/h3-6,9,15H,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyUNUZDTIRYYEJNQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.44
Rot. Bonds7

About 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid

3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 81067194) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
PubChem CID81067194
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)NCC(C)CC(=O)O)cc1
InChIInChI=1S/C13H18N2O5S/c1-9(7-12(16)17)8-15-21(19,20)11-5-3-10(4-6-11)13(18)14-2/h3-6,9,15H,7-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyUNUZDTIRYYEJNQ-UHFFFAOYSA-N
XLogP0.44
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-N-methylbenzamide
CID 103836774
3-methyl-4-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]sulfonylamino]butanoic acid
CID 81066158
(2S)-3-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]butanoic acid
CID 119359662
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
(2S)-4-methyl-2-[[4-(2-methylpropylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119361067
N-methyl-4-[[(1R)-1-phenylethyl]sulfamoyl]benzamide
CID 27299317
(2S,3S)-3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]pentanoic acid
CID 119418115
4-acetyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63959176
2-[4-(2-methylbutylsulfamoyl)phenyl]acetic acid
CID 62694334
4-[2-(methylamino)propylsulfamoyl]benzamide
CID 120824934
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid (CID 81067194) is 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid is CNC(=O)c1ccc(S(=O)(=O)NCC(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is UNUZDTIRYYEJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-9(7-12(16)17)8-15-21(19,20)11-5-3-10(4-6-11)13(18)14-2/h3-6,9,15H,7-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid?
3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-(methylcarbamoyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 81067194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).