(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C19H20N2O5S — CID 8572196

IUPAC(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C19H20N2O5S/c1-19(12-13-7-4-5-10-16(13)17(22)26-19)18(23)20-14-8-6-9-15(11-14)27(24,25)21(2)3/h4-11H,12H2,1-3H3,(H,20,23)/t19-/m0/s1
InChIKeyLBAXFQVNHGHFGD-IBGZPJMESA-N
MW388.45 g/mol
LogP2.05
Rot. Bonds4

About (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 8572196) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID8572196
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCN(C)S(=O)(=O)c1cccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C19H20N2O5S/c1-19(12-13-7-4-5-10-16(13)17(22)26-19)18(23)20-14-8-6-9-15(11-14)27(24,25)21(2)3/h4-11H,12H2,1-3H3,(H,20,23)/t19-/m0/s1
InChIKeyLBAXFQVNHGHFGD-IBGZPJMESA-N
XLogP2.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 55881893
(3R)-3-methyl-1-oxo-N-[3-(trifluoromethyl)phenyl]-4H-isochromene-3-carboxamide
CID 829963
methyl 3-[[(3R)-3-methyl-1-oxo-4H-isochromene-3-carbonyl]amino]benzoate
CID 41048388
3-methyl-N-naphthalen-2-yl-1-oxo-4H-isochromene-3-carboxamide
CID 3922014
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3R)-3-methyl-1-oxo-N-quinoxalin-6-yl-4H-isochromene-3-carboxamide
CID 42107448
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-(4-acetylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 4903202
(3S)-3-methyl-1-oxo-N-[3-(tetrazol-1-yl)phenyl]-4H-isochromene-3-carboxamide
CID 7710891
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
3-methyl-N-(2-methylphenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 3158988
N-[5-(diethylsulfamoyl)-2-pyrrolidin-1-ylphenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 43024499

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 8572196) is (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CN(C)S(=O)(=O)c1cccc(NC(=O)[C@]2(C)Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is LBAXFQVNHGHFGD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-19(12-13-7-4-5-10-16(13)17(22)26-19)18(23)20-14-8-6-9-15(11-14)27(24,25)21(2)3/h4-11H,12H2,1-3H3,(H,20,23)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
(3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(dimethylsulfamoyl)phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 8572196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).