3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid

C11H10Cl2N2O5S — CID 76906866

IUPAC3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid
SMILESNC(=O)CNS(=O)(=O)c1c(Cl)cc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2N2O5S/c12-7-3-6(1-2-10(17)18)4-8(13)11(7)21(19,20)15-5-9(14)16/h1-4,15H,5H2,(H2,14,16)(H,17,18)
InChIKeyVHLXSYJUMUHJSV-UHFFFAOYSA-N
MW353.18 g/mol
LogP0.85
Rot. Bonds6

About 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid

3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid (PubChem CID 76906866) has the molecular formula C11H10Cl2N2O5S and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid
PubChem CID76906866
Molecular FormulaC11H10Cl2N2O5S
Molecular Weight353.18 g/mol
Exact Mass351.97
IUPAC Name3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid
SMILESNC(=O)CNS(=O)(=O)c1c(Cl)cc(C=CC(=O)O)cc1Cl
InChIInChI=1S/C11H10Cl2N2O5S/c12-7-3-6(1-2-10(17)18)4-8(13)11(7)21(19,20)15-5-9(14)16/h1-4,15H,5H2,(H2,14,16)(H,17,18)
InChIKeyVHLXSYJUMUHJSV-UHFFFAOYSA-N
XLogP0.85
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3-chlorophenyl]prop-2-enoic acid
CID 76906865
3-[5-[(2-amino-2-oxoethyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76923030
(E)-3-[3-chloro-4-(ethylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231086
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(E)-3-(3,5-dichloro-4-ethoxyphenyl)prop-2-enoic acid
CID 900851
2-[(2,4,6-trifluorophenyl)sulfonylamino]acetamide
CID 64590449
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
2,4,6-trichloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616458
3-[(2-amino-2-oxoethyl)sulfamoyl]-5-chloro-2-fluorobenzoic acid
CID 43141064
methyl 2-[(4-amino-2,6-dichlorophenyl)sulfonylamino]acetate
CID 43257166
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid (CID 76906866) is 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid is NC(=O)CNS(=O)(=O)c1c(Cl)cc(C=CC(=O)O)cc1Cl.
What is the InChIKey of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid?
The InChIKey is VHLXSYJUMUHJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5S/c12-7-3-6(1-2-10(17)18)4-8(13)11(7)21(19,20)15-5-9(14)16/h1-4,15H,5H2,(H2,14,16)(H,17,18).
What are the key properties of 3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid?
3-[4-[(2-amino-2-oxoethyl)sulfamoyl]-3,5-dichlorophenyl]prop-2-enoic acid has a molecular weight of 353.18 g/mol, XLogP of 0.85, 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]-3,5-dichlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76906866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).