[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate

C24H19BrFNO8S — CID 85037252

IUPAC[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate
SMILESCOc1ccc2c(c1)C(=O)C(OC(=O)NS(=O)(=O)c1ccc(F)cc1)C(c1ccc(OC)c(Br)c1)O2
InChIInChI=1S/C24H19BrFNO8S/c1-32-15-6-10-19-17(12-15)21(28)23(22(34-19)13-3-9-20(33-2)18(25)11-13)35-24(29)27-36(30,31)16-7-4-14(26)5-8-16/h3-12,22-23H,1-2H3,(H,27,29)
InChIKeyTVUWPLSPRQDURD-UHFFFAOYSA-N
MW580.38 g/mol
LogP4.41
Rot. Bonds6

About [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate

[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate (PubChem CID 85037252) has the molecular formula C24H19BrFNO8S and a molecular weight of 580.38 g/mol. Its IUPAC name is [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate
PubChem CID85037252
Molecular FormulaC24H19BrFNO8S
Molecular Weight580.38 g/mol
Exact Mass579.00
IUPAC Name[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate
SMILESCOc1ccc2c(c1)C(=O)C(OC(=O)NS(=O)(=O)c1ccc(F)cc1)C(c1ccc(OC)c(Br)c1)O2
InChIInChI=1S/C24H19BrFNO8S/c1-32-15-6-10-19-17(12-15)21(28)23(22(34-19)13-3-9-20(33-2)18(25)11-13)35-24(29)27-36(30,31)16-7-4-14(26)5-8-16/h3-12,22-23H,1-2H3,(H,27,29)
InChIKeyTVUWPLSPRQDURD-UHFFFAOYSA-N
XLogP4.41
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.38
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate with MolForge

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Related Compounds

methyl (2R,3S)-2-[[(2S)-2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]-3-methylpentanoate
CID 126480033
ethyl 2-[[(2S)-6-methoxy-2-(3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]oxycarbonylamino]acetate
CID 126480035
5-methoxy-2-[(2-methoxyphenyl)methyl]-1-benzofuran-3-one
CID 11808207
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
trans-(1S,2S)-N-(4-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 95326959
[(2S)-7-methoxy-4-oxo-2-[3-(trifluoromethyl)phenyl]-2,3-dihydrochromen-3-yl] N-(furan-2-ylmethyl)carbamate
CID 126480104
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-fluorophenyl)sulfonylacetamide
CID 16854216
(3S)-N'-(3-bromo-4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2697098
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653
N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 16854218
2-(4-fluorophenyl)sulfonyl-1,4-dimethoxybenzene
CID 132609514

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate?
The IUPAC name of [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate (CID 85037252) is [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate.
What is the SMILES notation for [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate?
The canonical SMILES for [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate is COc1ccc2c(c1)C(=O)C(OC(=O)NS(=O)(=O)c1ccc(F)cc1)C(c1ccc(OC)c(Br)c1)O2.
What is the InChIKey of [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate?
The InChIKey is TVUWPLSPRQDURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO8S/c1-32-15-6-10-19-17(12-15)21(28)23(22(34-19)13-3-9-20(33-2)18(25)11-13)35-24(29)27-36(30,31)16-7-4-14(26)5-8-16/h3-12,22-23H,1-2H3,(H,27,29).
What are the key properties of [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate?
[2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate has a molecular weight of 580.38 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methoxyphenyl)-6-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-(4-fluorophenyl)sulfonylcarbamate is sourced from PubChem (CID 85037252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).