[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid

C23H22ClFN2O8S — CID 89288051

IUPAC[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
SMILESCCN(C(=O)O)S(=O)(=O)c1cc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)ccc1F
InChIInChI=1S/C23H22ClFN2O8S/c1-5-27(22(29)30)36(32,33)20-9-13(6-7-17(20)25)8-15-12(2)14-10-16(24)19(35-23(31)26(3)4)11-18(14)34-21(15)28/h6-7,9-11H,5,8H2,1-4H3,(H,29,30)
InChIKeyZZGDHOXPTKDGKE-UHFFFAOYSA-N
MW540.95 g/mol
LogP4.23
Rot. Bonds6

About [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid

[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid (PubChem CID 89288051) has the molecular formula C23H22ClFN2O8S and a molecular weight of 540.95 g/mol. Its IUPAC name is [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid.

Molecular Properties

Compound Name[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
PubChem CID89288051
Molecular FormulaC23H22ClFN2O8S
Molecular Weight540.95 g/mol
Exact Mass540.08
IUPAC Name[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
SMILESCCN(C(=O)O)S(=O)(=O)c1cc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)ccc1F
InChIInChI=1S/C23H22ClFN2O8S/c1-5-27(22(29)30)36(32,33)20-9-13(6-7-17(20)25)8-15-12(2)14-10-16(24)19(35-23(31)26(3)4)11-18(14)34-21(15)28/h6-7,9-11H,5,8H2,1-4H3,(H,29,30)
InChIKeyZZGDHOXPTKDGKE-UHFFFAOYSA-N
XLogP4.23
TPSA134.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899
[6-chloro-3-[[4-fluoro-3-(2-hydroxyethylsulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89304614
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[6-chloro-3-[[3-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 123414148
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288093
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[6-chloro-4-methyl-2-oxo-3-[[3-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486
[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 [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid?
The IUPAC name of [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid (CID 89288051) is [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid.
What is the SMILES notation for [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid?
The canonical SMILES for [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid is CCN(C(=O)O)S(=O)(=O)c1cc(Cc2c(C)c3cc(Cl)c(OC(=O)N(C)C)cc3oc2=O)ccc1F.
What is the InChIKey of [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid?
The InChIKey is ZZGDHOXPTKDGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O8S/c1-5-27(22(29)30)36(32,33)20-9-13(6-7-17(20)25)8-15-12(2)14-10-16(24)19(35-23(31)26(3)4)11-18(14)34-21(15)28/h6-7,9-11H,5,8H2,1-4H3,(H,29,30).
What are the key properties of [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid?
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid has a molecular weight of 540.95 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid is sourced from PubChem (CID 89288051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).