[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

C26H21Cl2FN2O6S — CID 72706631

IUPAC[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C26H21Cl2FN2O6S/c1-14-18-12-20(28)23(37-26(33)31(2)3)13-22(18)36-25(32)19(14)11-15-5-4-6-21(24(15)29)30-38(34,35)17-9-7-16(27)8-10-17/h4-10,12-13,30H,11H2,1-3H3
InChIKeyOIIMQCFFGILRHQ-UHFFFAOYSA-N
MW579.43 g/mol
LogP6.00
Rot. Bonds6

About [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate

[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 72706631) has the molecular formula C26H21Cl2FN2O6S and a molecular weight of 579.43 g/mol. Its IUPAC name is [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID72706631
Molecular FormulaC26H21Cl2FN2O6S
Molecular Weight579.43 g/mol
Exact Mass578.05
IUPAC Name[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCc1c(Cc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12
InChIInChI=1S/C26H21Cl2FN2O6S/c1-14-18-12-20(28)23(37-26(33)31(2)3)13-22(18)36-25(32)19(14)11-15-5-4-6-21(24(15)29)30-38(34,35)17-9-7-16(27)8-10-17/h4-10,12-13,30H,11H2,1-3H3
InChIKeyOIIMQCFFGILRHQ-UHFFFAOYSA-N
XLogP6.00
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.43
LogP ≤ 56.00
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

[3-[(3-amino-2-fluorophenyl)methyl]-6-fluoro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 59139159
[6-chloro-3-[[4-fluoro-3-(hydroxysulfamoyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 71491899
[6-chloro-3-[[4-[(3-fluoro-3-hydroxypropyl)sulfamoyl]phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89287969
[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-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
[6-chloro-3-[[3-(2-hydroxyethylsulfamoylamino)phenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 24754053
[5-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]-2-fluorophenyl]sulfonyl-ethylcarbamic acid
CID 89288051
[3-[[3-[bis[1-(dimethylamino)ethyl]sulfamoyl]phenyl]methyl]-6-chloro-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 89288093
2-[[3-[[6-chloro-7-(dimethylcarbamoyloxy)-4-methyl-2-oxochromen-3-yl]methyl]phenyl]sulfamoylamino]ethyl-methylazanium chloride
CID 162315601
[6-fluoro-4-methyl-2-oxo-3-[(3-sulfamoylphenyl)methyl]chromen-7-yl] N,N-dimethylcarbamate
CID 71491583

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 72706631) is [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is Cc1c(Cc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2F)c(=O)oc2cc(OC(=O)N(C)C)c(Cl)cc12.
What is the InChIKey of [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is OIIMQCFFGILRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O6S/c1-14-18-12-20(28)23(37-26(33)31(2)3)13-22(18)36-25(32)19(14)11-15-5-4-6-21(24(15)29)30-38(34,35)17-9-7-16(27)8-10-17/h4-10,12-13,30H,11H2,1-3H3.
What are the key properties of [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 579.43 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-[[3-[(4-chlorophenyl)sulfonylamino]-2-fluorophenyl]methyl]-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 72706631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).