2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid

C13H18N2O5S — CID 43386785

IUPAC2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(CNC(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)8-14-9(2)16/h4-7,12,15H,3,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyLAXPFRCJRHYFCE-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.46
Rot. Bonds7

About 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid

2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid (PubChem CID 43386785) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid
PubChem CID43386785
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid
SMILESCCC(NS(=O)(=O)c1ccc(CNC(C)=O)cc1)C(=O)O
InChIInChI=1S/C13H18N2O5S/c1-3-12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)8-14-9(2)16/h4-7,12,15H,3,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyLAXPFRCJRHYFCE-UHFFFAOYSA-N
XLogP0.46
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 ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-aminophenyl)sulfonylamino]butanoic acid
CID 71945727
N-[(4-methylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643187
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
N-[[4-(1-aminopropan-2-ylsulfamoyl)phenyl]methyl]acetamide
CID 63730927
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
2-[[7-(1-carboxypropylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]butanoic acid
CID 3110544
(2S)-3-fluoro-2-[(4-propylphenyl)sulfonylamino]propanoic acid
CID 167947824
(2S)-2-(benzenesulfonamido)butanoate
CID 6944962
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
N-[[4-(hexylsulfamoyl)phenyl]methyl]acetamide
CID 17473598
2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]butanoic acid
CID 43405402

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid (CID 43386785) is 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid is CCC(NS(=O)(=O)c1ccc(CNC(C)=O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is LAXPFRCJRHYFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-3-12(13(17)18)15-21(19,20)11-6-4-10(5-7-11)8-14-9(2)16/h4-7,12,15H,3,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid?
2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(acetamidomethyl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 43386785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).