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

C26H23N3O4S — CID 59139200

IUPAC3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene
SMILES[C-]#[N+]c1cccc(-c2ccc3c(C)c(Cc4cccc(NS(=O)(=O)N(C)C)c4)c(=O)oc3c2)c1
InChIInChI=1S/C26H23N3O4S/c1-17-23-12-11-20(19-8-6-9-21(15-19)27-2)16-25(23)33-26(30)24(17)14-18-7-5-10-22(13-18)28-34(31,32)29(3)4/h5-13,15-16,28H,14H2,1,3-4H3
InChIKeyDDFCLUMVLIDZJR-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.13
Rot. Bonds6

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

3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene (PubChem CID 59139200) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene.

Molecular Properties

Compound Name3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene
PubChem CID59139200
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene
SMILES[C-]#[N+]c1cccc(-c2ccc3c(C)c(Cc4cccc(NS(=O)(=O)N(C)C)c4)c(=O)oc3c2)c1
InChIInChI=1S/C26H23N3O4S/c1-17-23-12-11-20(19-8-6-9-21(15-19)27-2)16-25(23)33-26(30)24(17)14-18-7-5-10-22(13-18)28-34(31,32)29(3)4/h5-13,15-16,28H,14H2,1,3-4H3
InChIKeyDDFCLUMVLIDZJR-UHFFFAOYSA-N
XLogP5.13
TPSA83.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3-cyanophenyl)-3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 87181091
5-[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl]-1,3-thiazole
CID 59139411
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139111
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
CID 59139410
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
3-[[3-[(6-chloro-4-methyl-2-oxochromen-3-yl)methyl]phenyl]sulfamoylamino]propanenitrile
CID 123996361
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
CID 172566150
2-[[3-[[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)chromen-3-yl]methyl]phenyl]sulfamoyl]acetamide
CID 59139431

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene?
The IUPAC name of 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene (CID 59139200) is 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene.
What is the SMILES notation for 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene?
The canonical SMILES for 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene is [C-]#[N+]c1cccc(-c2ccc3c(C)c(Cc4cccc(NS(=O)(=O)N(C)C)c4)c(=O)oc3c2)c1.
What is the InChIKey of 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene?
The InChIKey is DDFCLUMVLIDZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-17-23-12-11-20(19-8-6-9-21(15-19)27-2)16-25(23)33-26(30)24(17)14-18-7-5-10-22(13-18)28-34(31,32)29(3)4/h5-13,15-16,28H,14H2,1,3-4H3.
What are the key properties of 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene?
3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene has a molecular weight of 473.55 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylsulfamoylamino)phenyl]methyl]-7-(3-isocyanophenyl)-4-methyl-2-oxochromene is sourced from PubChem (CID 59139200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).