7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene

C26H23N3O4S — CID 87181091

IUPAC7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
SMILESCc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C26H23N3O4S/c1-17-23-11-10-21(20-8-4-7-19(12-20)16-27)15-25(23)33-26(30)24(17)14-18-6-5-9-22(13-18)28-34(31,32)29(2)3/h4-13,15,28H,14H2,1-3H3
InChIKeyXSCRBVCPPDTVAG-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.45
Rot. Bonds6

About 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene

7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene (PubChem CID 87181091) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene.

Molecular Properties

Compound Name7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
PubChem CID87181091
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
SMILESCc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(-c3cccc(C#N)c3)ccc12
InChIInChI=1S/C26H23N3O4S/c1-17-23-11-10-21(20-8-4-7-19(12-20)16-27)15-25(23)33-26(30)24(17)14-18-6-5-9-22(13-18)28-34(31,32)29(2)3/h4-13,15,28H,14H2,1-3H3
InChIKeyXSCRBVCPPDTVAG-UHFFFAOYSA-N
XLogP4.45
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene
CID 59139200
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
5-[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl]-1,3-thiazole
CID 59139411
1-cyano-3-(dimethylsulfamoylamino)benzene
CID 28788421
[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139111
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
3-[(3-aminophenyl)methyl]-4-methyl-2-oxochromene-6-carbonitrile
CID 123846534
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
1-cyano-3-(diethylsulfamoylamino)benzene
CID 28785061
1-cyano-3-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947831
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966

Frequently Asked Questions

What is the IUPAC name of 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene?
The IUPAC name of 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene (CID 87181091) is 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene.
What is the SMILES notation for 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene?
The canonical SMILES for 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene is Cc1c(Cc2cccc(NS(=O)(=O)N(C)C)c2)c(=O)oc2cc(-c3cccc(C#N)c3)ccc12.
What is the InChIKey of 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene?
The InChIKey is XSCRBVCPPDTVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-23-11-10-21(20-8-4-7-19(12-20)16-27)15-25(23)33-26(30)24(17)14-18-6-5-9-22(13-18)28-34(31,32)29(2)3/h4-13,15,28H,14H2,1-3H3.
What are the key properties of 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene?
7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene has a molecular weight of 473.55 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene is sourced from PubChem (CID 87181091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).