[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate

C22H20ClFN2O7S — CID 123414148

IUPAC[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N3CCOCC3)c(Cl)cc12
InChIInChI=1S/C22H20ClFN2O7S/c1-12-14-10-16(23)19(33-22(28)26-4-6-31-7-5-26)11-18(14)32-21(27)15(12)8-13-2-3-17(24)20(9-13)34(25,29)30/h2-3,9-11H,4-8H2,1H3,(H2,25,29,30)
InChIKeyRISXQKSCKAMNPY-UHFFFAOYSA-N
MW510.93 g/mol
LogP2.96
Rot. Bonds4

About [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate

[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate (PubChem CID 123414148) has the molecular formula C22H20ClFN2O7S and a molecular weight of 510.93 g/mol. Its IUPAC name is [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
PubChem CID123414148
Molecular FormulaC22H20ClFN2O7S
Molecular Weight510.93 g/mol
Exact Mass510.07
IUPAC Name[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
SMILESCc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N3CCOCC3)c(Cl)cc12
InChIInChI=1S/C22H20ClFN2O7S/c1-12-14-10-16(23)19(33-22(28)26-4-6-31-7-5-26)11-18(14)32-21(27)15(12)8-13-2-3-17(24)20(9-13)34(25,29)30/h2-3,9-11H,4-8H2,1H3,(H2,25,29,30)
InChIKeyRISXQKSCKAMNPY-UHFFFAOYSA-N
XLogP2.96
TPSA129.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.93
LogP ≤ 52.96
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
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
CID 89288051
[6-chloro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491484
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583
(2,4-dichlorophenyl) morpholine-4-carboxylate
CID 134989455
6-chloro-3-[(4-fluoro-3-nitrophenyl)methyl]-7-hydroxy-4-methylchromen-2-one
CID 89297026
[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] piperidine-1-carboxylate
CID 87870898
[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate
CID 7198400
[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-(3,3,3-trifluoropropylsulfamoyl)phenyl]methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491486

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The IUPAC name of [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate (CID 123414148) is [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate.
What is the SMILES notation for [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The canonical SMILES for [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate is Cc1c(Cc2ccc(F)c(S(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N3CCOCC3)c(Cl)cc12.
What is the InChIKey of [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
The InChIKey is RISXQKSCKAMNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O7S/c1-12-14-10-16(23)19(33-22(28)26-4-6-31-7-5-26)11-18(14)32-21(27)15(12)8-13-2-3-17(24)20(9-13)34(25,29)30/h2-3,9-11H,4-8H2,1H3,(H2,25,29,30).
What are the key properties of [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate?
[6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate has a molecular weight of 510.93 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[(4-fluoro-3-sulfamoylphenyl)methyl]-4-methyl-2-oxochromen-7-yl] morpholine-4-carboxylate is sourced from PubChem (CID 123414148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).