3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid

C13H16N2O5S — CID 76907873

IUPAC3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-10(16)14-7-8-15-21(19,20)12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyREUHFQCAXJYUGK-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.20
Rot. Bonds7

About 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid

3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid (PubChem CID 76907873) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
PubChem CID76907873
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
SMILESCC(=O)NCCNS(=O)(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O5S/c1-10(16)14-7-8-15-21(19,20)12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9,15H,7-8H2,1H3,(H,14,16)(H,17,18)
InChIKeyREUHFQCAXJYUGK-UHFFFAOYSA-N
XLogP0.20
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[3-(methylamino)-3-oxopropyl]sulfamoyl]phenyl]prop-2-enoic acid
CID 76927143
(E)-3-[3-(2-phenylethylsulfamoyl)phenyl]prop-2-enoic acid
CID 22492494
3-[3-[(3-amino-3-oxopropyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907979
3-[3-[2-[ethyl(methyl)amino]ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 76947502
3-[3-(benzylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019640
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
3-[3-(furan-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019525
(E)-3-[4-[2-(carbamoylamino)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 83112109
(E)-3-[3-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 22492405
(E)-3-[3-(diethylsulfamoyl)phenyl]prop-2-enoic acid
CID 109375261
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid (CID 76907873) is 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid is CC(=O)NCCNS(=O)(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid?
The InChIKey is REUHFQCAXJYUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-10(16)14-7-8-15-21(19,20)12-4-2-3-11(9-12)5-6-13(17)18/h2-6,9,15H,7-8H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid?
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.20, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).