[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C23H23ClN4O6S — CID 24754132

IUPAC[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C23H23ClN4O6S/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3
InChIKeyGHJMMQHQACPFBT-UHFFFAOYSA-N
MW518.98 g/mol
LogP3.57
Rot. Bonds8

About [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24754132) has the molecular formula C23H23ClN4O6S and a molecular weight of 518.98 g/mol. Its IUPAC name is [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID24754132
Molecular FormulaC23H23ClN4O6S
Molecular Weight518.98 g/mol
Exact Mass518.10
IUPAC Name[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C23H23ClN4O6S/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3
InChIKeyGHJMMQHQACPFBT-UHFFFAOYSA-N
XLogP3.57
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.98
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-chloro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753787
[3-[(3-acetamidophenyl)methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 21024387
[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753323
[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753409
[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753410
[6-fluoro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753411
[4-(fluoromethyl)-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 24753603
[4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753607
[6-fluoro-4-methyl-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753694
3-[2-Fluoro-3-[(N-methylsulfamoyl)amino]benzyl]-4-methyl-2-oxo-2H-chromen-7-yl Dimethylcarbamate
CID 24753784
[4-(fluoromethyl)-3-[[3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753877
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 24754132) is [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(=O)(=O)NCCC#N)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is GHJMMQHQACPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O6S/c1-14-17-12-19(24)21(34-23(30)28(2)3)13-20(17)33-22(29)18(14)11-15-6-4-7-16(10-15)27-35(31,32)26-9-5-8-25/h4,6-7,10,12-13,26-27H,5,9,11H2,1-3H3.
What are the key properties of [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 518.98 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[3-(2-cyanoethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24754132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).