tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate

C25H27ClFN3O9S — CID 86637666

IUPACtert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(=O)(=O)NOC(=O)OC(C)(C)C)c3)c(CF)c2cc1Cl
InChIInChI=1S/C25H27ClFN3O9S/c1-25(2,3)38-24(33)39-29-40(34,35)28-15-8-6-7-14(9-15)10-17-18(13-27)16-11-19(26)21(37-23(32)30(4)5)12-20(16)36-22(17)31/h6-9,11-12,28-29H,10,13H2,1-5H3
InChIKeyVZTBQQIRFWSEKE-UHFFFAOYSA-N
MW600.02 g/mol
LogP4.68
Rot. Bonds8

About tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate

tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate (PubChem CID 86637666) has the molecular formula C25H27ClFN3O9S and a molecular weight of 600.02 g/mol. Its IUPAC name is tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate.

Molecular Properties

Compound Nametert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate
PubChem CID86637666
Molecular FormulaC25H27ClFN3O9S
Molecular Weight600.02 g/mol
Exact Mass599.11
IUPAC Nametert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate
SMILESCN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(=O)(=O)NOC(=O)OC(C)(C)C)c3)c(CF)c2cc1Cl
InChIInChI=1S/C25H27ClFN3O9S/c1-25(2,3)38-24(33)39-29-40(34,35)28-15-8-6-7-14(9-15)10-17-18(13-27)16-11-19(26)21(37-23(32)30(4)5)12-20(16)36-22(17)31/h6-9,11-12,28-29H,10,13H2,1-5H3
InChIKeyVZTBQQIRFWSEKE-UHFFFAOYSA-N
XLogP4.68
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.02
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate 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
[6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24753412
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate?
The IUPAC name of tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate (CID 86637666) is tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate.
What is the SMILES notation for tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate?
The canonical SMILES for tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate is CN(C)C(=O)Oc1cc2oc(=O)c(Cc3cccc(NS(=O)(=O)NOC(=O)OC(C)(C)C)c3)c(CF)c2cc1Cl.
What is the InChIKey of tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate?
The InChIKey is VZTBQQIRFWSEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O9S/c1-25(2,3)38-24(33)39-29-40(34,35)28-15-8-6-7-14(9-15)10-17-18(13-27)16-11-19(26)21(37-23(32)30(4)5)12-20(16)36-22(17)31/h6-9,11-12,28-29H,10,13H2,1-5H3.
What are the key properties of tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate?
tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate has a molecular weight of 600.02 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-(fluoromethyl)-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino] carbonate is sourced from PubChem (CID 86637666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).