4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile

C19H17N3O4S — CID 123261355

IUPAC4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)ccc3oc2=O)c1
InChIInChI=1S/C19H17N3O4S/c1-12-16-10-14(11-20)6-7-18(16)26-19(23)17(12)9-13-4-3-5-15(8-13)22-27(24,25)21-2/h3-8,10,21-22H,9H2,1-2H3
InChIKeyGWBLJMMQMVNGGP-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.44
Rot. Bonds5

About 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile

4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile (PubChem CID 123261355) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile.

Molecular Properties

Compound Name4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
PubChem CID123261355
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)ccc3oc2=O)c1
InChIInChI=1S/C19H17N3O4S/c1-12-16-10-14(11-20)6-7-18(16)26-19(23)17(12)9-13-4-3-5-15(8-13)22-27(24,25)21-2/h3-8,10,21-22H,9H2,1-2H3
InChIKeyGWBLJMMQMVNGGP-UHFFFAOYSA-N
XLogP2.44
TPSA112.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 87181091
4,6-dimethyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-7-(1,3-thiazol-2-yloxy)chromen-2-one
CID 24753974
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
CID 87181749
CID 87181749
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
5-[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl]-1,3-thiazole
CID 59139411
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene
CID 59139200

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile?
The IUPAC name of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile (CID 123261355) is 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile.
What is the SMILES notation for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile?
The canonical SMILES for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)ccc3oc2=O)c1.
What is the InChIKey of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile?
The InChIKey is GWBLJMMQMVNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-16-10-14(11-20)6-7-18(16)26-19(23)17(12)9-13-4-3-5-15(8-13)22-27(24,25)21-2/h3-8,10,21-22H,9H2,1-2H3.
What are the key properties of 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile?
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile has a molecular weight of 383.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile is sourced from PubChem (CID 123261355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).