2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid

C16H18N2O5S — CID 136554253

IUPAC2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cccc(NC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C16H18N2O5S/c19-15(20)9-17-24(22,23)13-3-1-2-12(8-13)18-16(21)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14,17H,6-7,9H2,(H,18,21)(H,19,20)
InChIKeyGDQDWQSAYZCYBM-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.20
Rot. Bonds6

About 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid

2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid (PubChem CID 136554253) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid
PubChem CID136554253
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1cccc(NC(=O)C2CC3C=CC2C3)c1
InChIInChI=1S/C16H18N2O5S/c19-15(20)9-17-24(22,23)13-3-1-2-12(8-13)18-16(21)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14,17H,6-7,9H2,(H,18,21)(H,19,20)
InChIKeyGDQDWQSAYZCYBM-UHFFFAOYSA-N
XLogP1.20
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
(1S,2S,4S)-N-[4-(ethylsulfamoyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 99803971
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98368145
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 91939033
(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 115339095
5-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxybenzoic acid
CID 24704021
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98140080
2-[[3-[[1-(difluoromethyl)cyclobutanecarbonyl]amino]phenyl]sulfonylamino]acetic acid
CID 167864572
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596
2-(furan-2-yl)-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 86852545
2-[[3-[(5-methylfuran-2-carbonyl)amino]phenyl]sulfonylamino]acetic acid
CID 138042642

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid (CID 136554253) is 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1cccc(NC(=O)C2CC3C=CC2C3)c1.
What is the InChIKey of 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid?
The InChIKey is GDQDWQSAYZCYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-15(20)9-17-24(22,23)13-3-1-2-12(8-13)18-16(21)14-7-10-4-5-11(14)6-10/h1-5,8,10-11,14,17H,6-7,9H2,(H,18,21)(H,19,20).
What are the key properties of 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid?
2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 136554253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).