[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate

C20H20FN3O6S — CID 89233752

IUPAC[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1
InChIInChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)22-2)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)24-31(27,28)23-3/h4-8,10,23-24H,9H2,1-3H3,(H,22,26)
InChIKeyFARNTJCSPWWGFO-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.43
Rot. Bonds6

About [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate

[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate (PubChem CID 89233752) has the molecular formula C20H20FN3O6S and a molecular weight of 449.46 g/mol. Its IUPAC name is [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
PubChem CID89233752
Molecular FormulaC20H20FN3O6S
Molecular Weight449.46 g/mol
Exact Mass449.11
IUPAC Name[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1
InChIInChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)22-2)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)24-31(27,28)23-3/h4-8,10,23-24H,9H2,1-3H3,(H,22,26)
InChIKeyFARNTJCSPWWGFO-UHFFFAOYSA-N
XLogP2.43
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87181285
CID 87181285
7-(1,3-benzothiazol-2-yloxy)-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methylchromen-2-one
CID 24753149
2-[3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-4,5-dihydro-1,3-thiazole
CID 88984077
6-fluoro-3-[[2-fluoro-3-(sulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromene
CID 123303875
N-[2-fluoro-3-[[7-[(3-fluoro-2-pyridinyl)oxy]-4-methyl-2-oxochromen-3-yl]methyl]phenyl]ethenesulfonamide
CID 169262664
O-[3-[(3-amino-2-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] N-ethenylcarbamothioate
CID 143523012
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
[4-[[3-(cyanomethyl)azetidin-1-yl]methyl]-3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate;molecular hydrogen
CID 169116515
[3-[[3-(ethylsulfonylamino)-2-fluorophenyl]methyl]-4-[[2-fluoroethyl(methyl)amino]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 168982905
7-cyclopropyloxy-3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262607
[3-[[2-(ethylsulfonylamino)-3-fluoro-4-pyridinyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 165147885
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 72706631

Frequently Asked Questions

What is the IUPAC name of [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate?
The IUPAC name of [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate (CID 89233752) is [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate.
What is the SMILES notation for [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate?
The canonical SMILES for [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate is CNC(=O)Oc1ccc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3F)c(=O)oc2c1.
What is the InChIKey of [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate?
The InChIKey is FARNTJCSPWWGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O6S/c1-11-14-8-7-13(29-20(26)22-2)10-17(14)30-19(25)15(11)9-12-5-4-6-16(18(12)21)24-31(27,28)23-3/h4-8,10,23-24H,9H2,1-3H3,(H,22,26).
What are the key properties of [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate?
[3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate has a molecular weight of 449.46 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-fluoro-3-(methylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N-methylcarbamate is sourced from PubChem (CID 89233752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).