N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C21H24N2O5S — CID 3920148

IUPACN-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C
InChIInChI=1S/C21H24N2O5S/c1-4-23(5-2)29(26,27)19-13-16(11-10-14(19)3)22-20(24)18-12-15-8-6-7-9-17(15)21(25)28-18/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyYWJHMIXTMFTOGS-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.75
Rot. Bonds6

About N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 3920148) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID3920148
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C
InChIInChI=1S/C21H24N2O5S/c1-4-23(5-2)29(26,27)19-13-16(11-10-14(19)3)22-20(24)18-12-15-8-6-7-9-17(15)21(25)28-18/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyYWJHMIXTMFTOGS-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26708035
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17496304
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
N-[3-(diethylsulfamoyl)-4-methylphenyl]oxane-4-carboxamide
CID 31973095
N-[3-(diethylsulfamoyl)-4-methylphenyl]morpholine-2-carboxamide
CID 119674988
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51267894
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
(2R)-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26690500
N-[3-(diethylsulfamoyl)-4-methylphenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46586044

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 3920148) is N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)C2Cc3ccccc3C(=O)O2)ccc1C.
What is the InChIKey of N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is YWJHMIXTMFTOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-4-23(5-2)29(26,27)19-13-16(11-10-14(19)3)22-20(24)18-12-15-8-6-7-9-17(15)21(25)28-18/h6-11,13,18H,4-5,12H2,1-3H3,(H,22,24).
What are the key properties of N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)-4-methylphenyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 3920148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).