4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid

C13H17NO6S — CID 174928179

IUPAC4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)CC(O)CC(=O)O)ccc1C
InChIInChI=1S/C13H17NO6S/c1-8-3-4-11(6-12(8)14-9(2)15)21(19,20)7-10(16)5-13(17)18/h3-4,6,10,16H,5,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyTVCBWQKNQBDFRA-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.56
Rot. Bonds6

About 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid

4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid (PubChem CID 174928179) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid
PubChem CID174928179
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid
SMILESCC(=O)Nc1cc(S(=O)(=O)CC(O)CC(=O)O)ccc1C
InChIInChI=1S/C13H17NO6S/c1-8-3-4-11(6-12(8)14-9(2)15)21(19,20)7-10(16)5-13(17)18/h3-4,6,10,16H,5,7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyTVCBWQKNQBDFRA-UHFFFAOYSA-N
XLogP0.56
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid?
The IUPAC name of 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid (CID 174928179) is 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid.
What is the SMILES notation for 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid?
The canonical SMILES for 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid is CC(=O)Nc1cc(S(=O)(=O)CC(O)CC(=O)O)ccc1C.
What is the InChIKey of 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid?
The InChIKey is TVCBWQKNQBDFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8-3-4-11(6-12(8)14-9(2)15)21(19,20)7-10(16)5-13(17)18/h3-4,6,10,16H,5,7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid?
4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-4-methylphenyl)sulfonyl-3-hydroxybutanoic acid is sourced from PubChem (CID 174928179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).