[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate

C22H24N4O7S — CID 59139410

IUPAC[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)CC(N)=O)cc3oc2=O)c1
InChIInChI=1S/C22H24N4O7S/c1-13-17-8-7-16(32-22(29)26(3)12-20(23)27)11-19(17)33-21(28)18(13)10-14-5-4-6-15(9-14)25-34(30,31)24-2/h4-9,11,24-25H,10,12H2,1-3H3,(H2,23,27)
InChIKeyCRPVEOCOPHVNDK-UHFFFAOYSA-N
MW488.52 g/mol
LogP1.48
Rot. Bonds8

About [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate

[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate (PubChem CID 59139410) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
PubChem CID59139410
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Name[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate
SMILESCNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)CC(N)=O)cc3oc2=O)c1
InChIInChI=1S/C22H24N4O7S/c1-13-17-8-7-16(32-22(29)26(3)12-20(23)27)11-19(17)33-21(28)18(13)10-14-5-4-6-15(9-14)25-34(30,31)24-2/h4-9,11,24-25H,10,12H2,1-3H3,(H2,23,27)
InChIKeyCRPVEOCOPHVNDK-UHFFFAOYSA-N
XLogP1.48
TPSA161.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[[3-[[2-(dimethylamino)-2-oxoethyl]sulfonylamino]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139111
[6-isocyano-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139306
7-(2,3-dihydro-1,3-thiazol-2-yloxy)-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]chromen-2-one
CID 163624273
[4-(2-amino-2-oxoethyl)-6-chloro-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139338
2-[[3-[[4-methyl-2-oxo-7-(1,3-thiazol-2-yloxy)chromen-3-yl]methyl]phenyl]sulfamoyl]acetamide
CID 59139431
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromene-6-carbonitrile
CID 123261355
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[6-chloro-4-(2-hydroxyethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139504
CID 87181749
CID 87181749
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
CID 89233752
4-methyl-3-[[3-(oxetan-3-ylsulfamoylamino)phenyl]methyl]-7-pyridin-2-yloxychromen-2-one
CID 172566150

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The IUPAC name of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate (CID 59139410) is [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate.
What is the SMILES notation for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The canonical SMILES for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate is CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)CC(N)=O)cc3oc2=O)c1.
What is the InChIKey of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate?
The InChIKey is CRPVEOCOPHVNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-13-17-8-7-16(32-22(29)26(3)12-20(23)27)11-19(17)33-21(28)18(13)10-14-5-4-6-15(9-14)25-34(30,31)24-2/h4-9,11,24-25H,10,12H2,1-3H3,(H2,23,27).
What are the key properties of [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate?
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate has a molecular weight of 488.52 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N-(2-amino-2-oxoethyl)-N-methylcarbamate is sourced from PubChem (CID 59139410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).