4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid

C11H13NO5S — CID 154453322

IUPAC4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H13NO5S/c1-18(16,17)12-9-5-3-2-4-8(9)10(13)6-7-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)
InChIKeyZWXCRVILIXGNFM-UHFFFAOYSA-N
MW271.29 g/mol
LogP1.11
Rot. Bonds6

About 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid

4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid (PubChem CID 154453322) has the molecular formula C11H13NO5S and a molecular weight of 271.29 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
PubChem CID154453322
Molecular FormulaC11H13NO5S
Molecular Weight271.29 g/mol
Exact Mass271.05
IUPAC Name4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C(=O)CCC(=O)O
InChIInChI=1S/C11H13NO5S/c1-18(16,17)12-9-5-3-2-4-8(9)10(13)6-7-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15)
InChIKeyZWXCRVILIXGNFM-UHFFFAOYSA-N
XLogP1.11
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(2-chloro-3-propanoylphenyl)methanesulfonamide
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N-(2-bromo-3-propanoylphenyl)methanesulfonamide
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4-(2-iodophenyl)-4-oxobutanoic acid
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N-[2-(cyclohexanecarbonyl)phenyl]methanesulfonamide
CID 14771346
N-[2-(thiophene-2-carbonyl)phenyl]methanesulfonamide
CID 11140539
2-[2-(methanesulfonamido)phenyl]benzoate
CID 171730361
N-[2-[2-[(3S)-5-chloro-3-hydroxy-2-oxo-1H-indol-3-yl]acetyl]phenyl]methanesulfonamide
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N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
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CID 120615522

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid (CID 154453322) is 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid is CS(=O)(=O)Nc1ccccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid?
The InChIKey is ZWXCRVILIXGNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S/c1-18(16,17)12-9-5-3-2-4-8(9)10(13)6-7-11(14)15/h2-5,12H,6-7H2,1H3,(H,14,15).
What are the key properties of 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid?
4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid has a molecular weight of 271.29 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 154453322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).