2-[(4-butanoylphenyl)sulfonylamino]acetic acid

C12H15NO5S — CID 82164610

IUPAC2-[(4-butanoylphenyl)sulfonylamino]acetic acid
SMILESCCCC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-3-11(14)9-4-6-10(7-5-9)19(17,18)13-8-12(15)16/h4-7,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyOWBDAQLNKZZRNN-UHFFFAOYSA-N
MW285.32 g/mol
LogP1.03
Rot. Bonds7

About 2-[(4-butanoylphenyl)sulfonylamino]acetic acid

2-[(4-butanoylphenyl)sulfonylamino]acetic acid (PubChem CID 82164610) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[(4-butanoylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-butanoylphenyl)sulfonylamino]acetic acid
PubChem CID82164610
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[(4-butanoylphenyl)sulfonylamino]acetic acid
SMILESCCCC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H15NO5S/c1-2-3-11(14)9-4-6-10(7-5-9)19(17,18)13-8-12(15)16/h4-7,13H,2-3,8H2,1H3,(H,15,16)
InChIKeyOWBDAQLNKZZRNN-UHFFFAOYSA-N
XLogP1.03
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
CID 82165197
4-butanoyl-N-(2-hydroxypropyl)benzenesulfonamide
CID 82164615
4-butanoyl-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 82164625
4-butanoyl-N-phenylbenzenesulfonamide
CID 82164605
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
N-[2-(4-butanoylphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 70422383
2-[[4-(ethylsulfamoyl)benzoyl]amino]acetic acid
CID 16768249
N-(4-butanoylphenyl)-4-chlorobenzenesulfonamide
CID 3727676
N-(4-butanoylphenyl)-4-fluorobenzenesulfonamide
CID 5016299
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
CID 169487948
2-[(4-butanoylphenyl)sulfonyl-methylamino]acetic acid
CID 82164598
1-[4-(3-hydroxypropylsulfonyl)phenyl]butan-1-one
CID 82164730

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butanoylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(4-butanoylphenyl)sulfonylamino]acetic acid (CID 82164610) is 2-[(4-butanoylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(4-butanoylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(4-butanoylphenyl)sulfonylamino]acetic acid is CCCC(=O)c1ccc(S(=O)(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[(4-butanoylphenyl)sulfonylamino]acetic acid?
The InChIKey is OWBDAQLNKZZRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-2-3-11(14)9-4-6-10(7-5-9)19(17,18)13-8-12(15)16/h4-7,13H,2-3,8H2,1H3,(H,15,16).
What are the key properties of 2-[(4-butanoylphenyl)sulfonylamino]acetic acid?
2-[(4-butanoylphenyl)sulfonylamino]acetic acid has a molecular weight of 285.32 g/mol, XLogP of 1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butanoylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 82164610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).