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

C23H23FN2O6S — CID 71491582

IUPAC[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(=O)(=O)NC3CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C23H23FN2O6S/c1-13-17-11-19(24)21(32-23(28)26(2)3)12-20(17)31-22(27)18(13)10-14-5-4-6-16(9-14)33(29,30)25-15-7-8-15/h4-6,9,11-12,15,25H,7-8,10H2,1-3H3
InChIKeyZSFJQYPMTAFEMY-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.33
Rot. Bonds6

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

[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 71491582) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID71491582
Molecular FormulaC23H23FN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(S(=O)(=O)NC3CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12
InChIInChI=1S/C23H23FN2O6S/c1-13-17-11-19(24)21(32-23(28)26(2)3)12-20(17)31-22(27)18(13)10-14-5-4-6-16(9-14)33(29,30)25-15-7-8-15/h4-6,9,11-12,15,25H,7-8,10H2,1-3H3
InChIKeyZSFJQYPMTAFEMY-UHFFFAOYSA-N
XLogP3.33
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
[6-chloro-4-methyl-2-oxo-3-[[3-(2,2,2-trifluoroethylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491428
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
[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-[1-hydroxyethyl(methyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288034
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[3-[[3-(aminosulfanylamino)phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 143749853
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
CID 89288051
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969
CID 87181749
CID 87181749
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 71491582) is [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(S(=O)(=O)NC3CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12.
What is the InChIKey of [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is ZSFJQYPMTAFEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6S/c1-13-17-11-19(24)21(32-23(28)26(2)3)12-20(17)31-22(27)18(13)10-14-5-4-6-16(9-14)33(29,30)25-15-7-8-15/h4-6,9,11-12,15,25H,7-8,10H2,1-3H3.
What are the key properties of [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 474.51 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(cyclopropylsulfamoyl)phenyl]methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 71491582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).