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

C23H23NO6S — CID 18189093

IUPAC[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(CO)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H23NO6S/c1-28-19-9-7-15(11-21(19)29-2)23-18-10-14(13-31(24,26)27)6-8-17(18)22-16(12-25)4-3-5-20(22)30-23/h3-11,23,25H,12-13H2,1-2H3,(H2,24,26,27)
InChIKeyLXCGAWYKOLVGJW-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.13
Rot. Bonds6

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

[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189093) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189093
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1ccc(C2Oc3cccc(CO)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC
InChIInChI=1S/C23H23NO6S/c1-28-19-9-7-15(11-21(19)29-2)23-18-10-14(13-31(24,26)27)6-8-17(18)22-16(12-25)4-3-5-20(22)30-23/h3-11,23,25H,12-13H2,1-2H3,(H2,24,26,27)
InChIKeyLXCGAWYKOLVGJW-UHFFFAOYSA-N
XLogP3.13
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189093) is [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1ccc(C2Oc3cccc(CO)c3-c3ccc(CS(N)(=O)=O)cc32)cc1OC.
What is the InChIKey of [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is LXCGAWYKOLVGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-28-19-9-7-15(11-21(19)29-2)23-18-10-14(13-31(24,26)27)6-8-17(18)22-16(12-25)4-3-5-20(22)30-23/h3-11,23,25H,12-13H2,1-2H3,(H2,24,26,27).
What are the key properties of [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 441.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dimethoxyphenyl)-1-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).