5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid

C12H16N2O5S — CID 60940402

IUPAC5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid
SMILESCS(=O)(=O)Nc1cccc(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)14-10-5-2-4-9(8-10)13-11(15)6-3-7-12(16)17/h2,4-5,8,14H,3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyIVGOXVUUAAOJGL-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.25
Rot. Bonds7

About 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid

5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid (PubChem CID 60940402) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid
PubChem CID60940402
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid
SMILESCS(=O)(=O)Nc1cccc(NC(=O)CCCC(=O)O)c1
InChIInChI=1S/C12H16N2O5S/c1-20(18,19)14-10-5-2-4-9(8-10)13-11(15)6-3-7-12(16)17/h2,4-5,8,14H,3,6-7H2,1H3,(H,13,15)(H,16,17)
InChIKeyIVGOXVUUAAOJGL-UHFFFAOYSA-N
XLogP1.25
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(carbamoylamino)anilino]-5-oxopentanoic acid
CID 54868224
5-[4-fluoro-3-(methanesulfonamido)anilino]-5-oxopentanoic acid
CID 60941392
3-(tert-butylamino)-N-[3-(methanesulfonamido)phenyl]propanamide
CID 61276046
4-amino-N-[3-(methanesulfonamido)phenyl]pentanamide;hydrochloride
CID 120559877
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
N-[3-(methanesulfonamido)phenyl]-2-(propan-2-ylamino)acetamide
CID 61274883
N-[3-(methanesulfonamido)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 30806579
N-[3-(methanesulfonamido)phenyl]-3-thiophen-3-ylpropanamide
CID 39206218
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732
3-[[3-[(2-methoxyacetyl)amino]phenyl]sulfamoyl]propanoic acid
CID 43711796

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid (CID 60940402) is 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid is CS(=O)(=O)Nc1cccc(NC(=O)CCCC(=O)O)c1.
What is the InChIKey of 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid?
The InChIKey is IVGOXVUUAAOJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-20(18,19)14-10-5-2-4-9(8-10)13-11(15)6-3-7-12(16)17/h2,4-5,8,14H,3,6-7H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid?
5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methanesulfonamido)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 60940402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).