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

C23H20ClF2NO6S — CID 18188548

IUPAC[3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cc(Cl)cc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H20ClF2NO6S/c1-30-17-6-4-13(8-18(17)31-2)22-16-7-12(11-34(27,28)29)3-5-15(16)21-19(32-22)9-14(24)10-20(21)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29)
InChIKeyXJAJJXAXYIVNSJ-UHFFFAOYSA-N
MW511.93 g/mol
LogP4.90
Rot. Bonds7

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

[3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188548) has the molecular formula C23H20ClF2NO6S and a molecular weight of 511.93 g/mol. Its IUPAC name is [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188548
Molecular FormulaC23H20ClF2NO6S
Molecular Weight511.93 g/mol
Exact Mass511.07
IUPAC Name[3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cc(Cl)cc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H20ClF2NO6S/c1-30-17-6-4-13(8-18(17)31-2)22-16-7-12(11-34(27,28)29)3-5-15(16)21-19(32-22)9-14(24)10-20(21)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29)
InChIKeyXJAJJXAXYIVNSJ-UHFFFAOYSA-N
XLogP4.90
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.93
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188548) is [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1ccc(C2Oc3cc(Cl)cc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC.
What is the InChIKey of [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is XJAJJXAXYIVNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO6S/c1-30-17-6-4-13(8-18(17)31-2)22-16-7-12(11-34(27,28)29)3-5-15(16)21-19(32-22)9-14(24)10-20(21)33-23(25)26/h3-10,22-23H,11H2,1-2H3,(H2,27,28,29).
What are the key properties of [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 511.93 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-1-(difluoromethoxy)-6-(3,4-dimethoxyphenyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).