1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide

C16H14N2O5S — CID 4973739

IUPAC1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(21,22)12-7-5-11(6-8-12)18-15(19)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,18,19)(H2,17,21,22)
InChIKeyBEODLPKIKCSUJF-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.05
Rot. Bonds3

About 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 4973739) has the molecular formula C16H14N2O5S and a molecular weight of 346.36 g/mol. Its IUPAC name is 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID4973739
Molecular FormulaC16H14N2O5S
Molecular Weight346.36 g/mol
Exact Mass346.06
IUPAC Name1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide
SMILESNS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C16H14N2O5S/c17-24(21,22)12-7-5-11(6-8-12)18-15(19)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,18,19)(H2,17,21,22)
InChIKeyBEODLPKIKCSUJF-UHFFFAOYSA-N
XLogP1.05
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 3158987
1-oxo-N-phenyl-3,4-dihydro-1H-isochromene-3-carboxamide
CID 4906278
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,3-Dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338163
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2402288
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2427626
(2-amino-2-oxoethyl) 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 2485036
(2-Anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide (CID 4973739) is 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide is NS(=O)(=O)c1ccc(NC(=O)C2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is BEODLPKIKCSUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S/c17-24(21,22)12-7-5-11(6-8-12)18-15(19)14-9-10-3-1-2-4-13(10)16(20)23-14/h1-8,14H,9H2,(H,18,19)(H2,17,21,22).
What are the key properties of 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(4-sulfamoylphenyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 4973739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).