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

C20H21N3O6S — CID 24753410

IUPAC[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)ccc12
InChIInChI=1S/C20H21N3O6S/c1-12-16-8-7-15(28-20(25)23(2)3)11-18(16)29-19(24)17(12)10-13-5-4-6-14(9-13)22-30(21,26)27/h4-9,11,22H,10H2,1-3H3,(H2,21,26,27)
InChIKeyRDHJQMGXZQRIBK-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.37
Rot. Bonds5

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

[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (PubChem CID 24753410) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
PubChem CID24753410
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name[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)ccc12
InChIInChI=1S/C20H21N3O6S/c1-12-16-8-7-15(28-20(25)23(2)3)11-18(16)29-19(24)17(12)10-13-5-4-6-14(9-13)22-30(21,26)27/h4-9,11,22H,10H2,1-3H3,(H2,21,26,27)
InChIKeyRDHJQMGXZQRIBK-UHFFFAOYSA-N
XLogP2.37
TPSA131.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.37
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 [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate (CID 24753410) is [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [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)ccc12.
What is the InChIKey of [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is RDHJQMGXZQRIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-12-16-8-7-15(28-20(25)23(2)3)11-18(16)29-19(24)17(12)10-13-5-4-6-14(9-13)22-30(21,26)27/h4-9,11,22H,10H2,1-3H3,(H2,21,26,27).
What are the key properties of [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate?
[4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 431.47 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-oxo-3-[[3-(sulfamoylamino)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 24753410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).