[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C23H20BrF2NO6S — CID 18188696

IUPAC[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)c(Br)c32)cc1OC
InChIInChI=1S/C23H20BrF2NO6S/c1-30-15-9-7-12(10-18(15)31-2)22-20-14(8-6-13(21(20)24)11-34(27,28)29)19-16(32-22)4-3-5-17(19)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29)
InChIKeyALNJWNHBFDRKMN-UHFFFAOYSA-N
MW556.38 g/mol
LogP5.01
Rot. Bonds7

About [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188696) has the molecular formula C23H20BrF2NO6S and a molecular weight of 556.38 g/mol. Its IUPAC name is [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188696
Molecular FormulaC23H20BrF2NO6S
Molecular Weight556.38 g/mol
Exact Mass555.02
IUPAC Name[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)c(Br)c32)cc1OC
InChIInChI=1S/C23H20BrF2NO6S/c1-30-15-9-7-12(10-18(15)31-2)22-20-14(8-6-13(21(20)24)11-34(27,28)29)19-16(32-22)4-3-5-17(19)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29)
InChIKeyALNJWNHBFDRKMN-UHFFFAOYSA-N
XLogP5.01
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188696) is [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1ccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)c(Br)c32)cc1OC.
What is the InChIKey of [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is ALNJWNHBFDRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2NO6S/c1-30-15-9-7-12(10-18(15)31-2)22-20-14(8-6-13(21(20)24)11-34(27,28)29)19-16(32-22)4-3-5-17(19)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29).
What are the key properties of [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 556.38 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-bromo-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).