3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid

C12H16N2O5S — CID 21074179

IUPAC3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid
SMILESCCS(=O)(=O)NCc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-2-20(18,19)13-8-9-3-5-10(6-4-9)14-11(15)7-12(16)17/h3-6,13H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyXXBLGCBEKFNGNH-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.54
Rot. Bonds7

About 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid

3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid (PubChem CID 21074179) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid
PubChem CID21074179
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid
SMILESCCS(=O)(=O)NCc1ccc(NC(=O)CC(=O)O)cc1
InChIInChI=1S/C12H16N2O5S/c1-2-20(18,19)13-8-9-3-5-10(6-4-9)14-11(15)7-12(16)17/h3-6,13H,2,7-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyXXBLGCBEKFNGNH-UHFFFAOYSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(ethylsulfonylamino)methyl]phenyl]acetamide
CID 47371785
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
3-[4-(2-methylpropyl)anilino]-3-oxopropanoic acid
CID 115163213
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
N-[4-(benzenesulfonamidomethyl)phenyl]acetamide
CID 32683830
N-[4-[(butylsulfonylamino)methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 123945411
2-[(4-hydroxyphenyl)methylsulfamoyl]acetic acid
CID 114331325
2-[2-[4-(ethylsulfonylamino)anilino]-2-oxoethoxy]acetic acid
CID 61329012
3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
3-[4-[3-(2,4-dioxopentan-3-ylsulfonyl)butyl]anilino]-3-oxopropanoic acid;methane
CID 160972485

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid (CID 21074179) is 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid is CCS(=O)(=O)NCc1ccc(NC(=O)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid?
The InChIKey is XXBLGCBEKFNGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-2-20(18,19)13-8-9-3-5-10(6-4-9)14-11(15)7-12(16)17/h3-6,13H,2,7-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid?
3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(ethylsulfonylamino)methyl]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 21074179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).