2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid

C13H17NO5S — CID 82164598

IUPAC2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
SMILESCCCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-4-12(15)10-5-7-11(8-6-10)20(18,19)14(2)9-13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyMVNBYUYVDKOWSI-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.37
Rot. Bonds7

About 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid

2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid (PubChem CID 82164598) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
PubChem CID82164598
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
SMILESCCCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1
InChIInChI=1S/C13H17NO5S/c1-3-4-12(15)10-5-7-11(8-6-10)20(18,19)14(2)9-13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyMVNBYUYVDKOWSI-UHFFFAOYSA-N
XLogP1.37
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[methyl-(4-propanoylphenyl)sulfonylamino]propanoic acid
CID 82164400
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoic acid
CID 43215458
4-chloro-N-methyl-N-phenacylbenzenesulfonamide
CID 58597544
2-[methyl-[4-[(E)-3-naphthalen-1-ylprop-2-enoyl]phenyl]sulfonylamino]acetic acid
CID 24650373
4-propanoyl-N,N-dipropylbenzenesulfonamide
CID 70641695
4-butanoyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 82164625
4-acetyl-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 115776811
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
1-phenylbutan-1-one
CID 10315
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid (CID 82164598) is 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid is CCCC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1.
What is the InChIKey of 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is MVNBYUYVDKOWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-3-4-12(15)10-5-7-11(8-6-10)20(18,19)14(2)9-13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid?
2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 82164598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).