3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid

C11H11ClN2O5S — CID 76906865

IUPAC3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
SMILESNC(=O)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClN2O5S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)14-6-10(13)15/h1-5,14H,6H2,(H2,13,15)(H,16,17)
InChIKeyKRDNIOOKAWLCJL-UHFFFAOYSA-N
MW318.74 g/mol
LogP0.20
Rot. Bonds6

About 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid

3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 76906865) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
PubChem CID76906865
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
SMILESNC(=O)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C11H11ClN2O5S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)14-6-10(13)15/h1-5,14H,6H2,(H2,13,15)(H,16,17)
InChIKeyKRDNIOOKAWLCJL-UHFFFAOYSA-N
XLogP0.20
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid
CID 76906866
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
(E)-3-[3-chloro-4-(cyclopropylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375268
3-[3-chloro-4-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907150
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-(3-chloro-4-sulfamoylphenyl)prop-2-enamide
CID 169482354
3-[3-chloro-4-[methyl(propyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907917
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
3-[3-chloro-4-[cyclopropyl(ethyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907900
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid (CID 76906865) is 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid is NC(=O)CNS(=O)(=O)c1ccc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is KRDNIOOKAWLCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c12-8-5-7(2-4-11(16)17)1-3-9(8)20(18,19)14-6-10(13)15/h1-5,14H,6H2,(H2,13,15)(H,16,17).
What are the key properties of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid?
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 318.74 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76906865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).