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

C20H18ClFN2O7S — CID 71491899

IUPAC[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)c(S(=O)(=O)NO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H18ClFN2O7S/c1-10-12-8-14(21)17(31-20(26)24(2)3)9-16(12)30-19(25)13(10)6-11-4-5-15(22)18(7-11)32(28,29)23-27/h4-5,7-9,23,27H,6H2,1-3H3
InChIKeySTMMEWRWXJCJBM-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.21
Rot. Bonds5

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

[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 71491899) has the molecular formula C20H18ClFN2O7S and a molecular weight of 484.89 g/mol. Its IUPAC name is [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID71491899
Molecular FormulaC20H18ClFN2O7S
Molecular Weight484.89 g/mol
Exact Mass484.05
IUPAC Name[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2ccc(F)c(S(=O)(=O)NO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C20H18ClFN2O7S/c1-10-12-8-14(21)17(31-20(26)24(2)3)9-16(12)30-19(25)13(10)6-11-4-5-15(22)18(7-11)32(28,29)23-27/h4-5,7-9,23,27H,6H2,1-3H3
InChIKeySTMMEWRWXJCJBM-UHFFFAOYSA-N
XLogP3.21
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 71491899) is [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2ccc(F)c(S(=O)(=O)NO)c2)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is STMMEWRWXJCJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O7S/c1-10-12-8-14(21)17(31-20(26)24(2)3)9-16(12)30-19(25)13(10)6-11-4-5-15(22)18(7-11)32(28,29)23-27/h4-5,7-9,23,27H,6H2,1-3H3.
What are the key properties of [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 484.89 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71491899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).