(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid

C12H15NO6S — CID 104934017

IUPAC(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-8(14)9-2-4-10(5-3-9)20(18,19)13-7-6-11(15)12(16)17/h2-5,11,13,15H,6-7H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyBXEVEHQIWVNWRP-NSHDSACASA-N
MW301.32 g/mol
LogP0.00
Rot. Bonds7

About (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid

(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid (PubChem CID 104934017) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
PubChem CID104934017
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
SMILESCC(=O)c1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1
InChIInChI=1S/C12H15NO6S/c1-8(14)9-2-4-10(5-3-9)20(18,19)13-7-6-11(15)12(16)17/h2-5,11,13,15H,6-7H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyBXEVEHQIWVNWRP-NSHDSACASA-N
XLogP0.00
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-(3-hydroxybutyl)benzenesulfonamide
CID 64911235
4-acetyl-N-(3-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 90523493
4-acetyl-N-(3-methylsulfanylbutyl)benzenesulfonamide
CID 115604223
4-acetyl-N-propylbenzenesulfonamide
CID 2064043
4-acetyl-N-(2-chloroethyl)benzenesulfonamide
CID 61286446
2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107835273
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
4-acetyl-N-(2,2-difluoroethyl)benzenesulfonamide
CID 79090168
2-[4-[2-[(4-acetylphenyl)sulfonylamino]ethyl]phenyl]acetic acid
CID 12945846
2-[3-[(4-acetylphenyl)sulfonylamino]propanoylamino]acetic acid
CID 120602769
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid (CID 104934017) is (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid is CC(=O)c1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1.
What is the InChIKey of (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
The InChIKey is BXEVEHQIWVNWRP-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO6S/c1-8(14)9-2-4-10(5-3-9)20(18,19)13-7-6-11(15)12(16)17/h2-5,11,13,15H,6-7H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid?
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid has a molecular weight of 301.32 g/mol, XLogP of 0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 104934017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).