[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

C20H20ClN3O6S — CID 24753323

IUPAC[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H20ClN3O6S/c1-11-14-9-16(21)18(30-20(26)24(2)3)10-17(14)29-19(25)15(11)8-12-5-4-6-13(7-12)23-31(22,27)28/h4-7,9-10,23H,8H2,1-3H3,(H2,22,27,28)
InChIKeyBQGFHEJQRYKXIY-UHFFFAOYSA-N
MW465.92 g/mol
LogP3.02
Rot. Bonds5

About [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate

[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753323) has the molecular formula C20H20ClN3O6S and a molecular weight of 465.92 g/mol. Its IUPAC name is [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753323
Molecular FormulaC20H20ClN3O6S
Molecular Weight465.92 g/mol
Exact Mass465.08
IUPAC Name[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H20ClN3O6S/c1-11-14-9-16(21)18(30-20(26)24(2)3)10-17(14)29-19(25)15(11)8-12-5-4-6-13(7-12)23-31(22,27)28/h4-7,9-10,23H,8H2,1-3H3,(H2,22,27,28)
InChIKeyBQGFHEJQRYKXIY-UHFFFAOYSA-N
XLogP3.02
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 24753323) is [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is BQGFHEJQRYKXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O6S/c1-11-14-9-16(21)18(30-20(26)24(2)3)10-17(14)29-19(25)15(11)8-12-5-4-6-13(7-12)23-31(22,27)28/h4-7,9-10,23H,8H2,1-3H3,(H2,22,27,28).
What are the key properties of [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 465.92 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).