[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

C22H21NO6S2 — CID 18188845

IUPAC[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(S(C)(=O)=O)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C22H21NO6S2/c1-28-16-6-3-5-15(12-16)22-18-11-14(13-31(23,26)27)9-10-17(18)21-19(29-22)7-4-8-20(21)30(2,24)25/h3-12,22H,13H2,1-2H3,(H2,23,26,27)
InChIKeyXDGLZFLRGRKIHO-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.04
Rot. Bonds5

About [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188845) has the molecular formula C22H21NO6S2 and a molecular weight of 459.55 g/mol. Its IUPAC name is [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188845
Molecular FormulaC22H21NO6S2
Molecular Weight459.55 g/mol
Exact Mass459.08
IUPAC Name[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(S(C)(=O)=O)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C22H21NO6S2/c1-28-16-6-3-5-15(12-16)22-18-11-14(13-31(23,26)27)9-10-17(18)21-19(29-22)7-4-8-20(21)30(2,24)25/h3-12,22H,13H2,1-2H3,(H2,23,26,27)
InChIKeyXDGLZFLRGRKIHO-UHFFFAOYSA-N
XLogP3.04
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188845) is [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is COc1cccc(C2Oc3cccc(S(C)(=O)=O)c3-c3ccc(CS(N)(=O)=O)cc32)c1.
What is the InChIKey of [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is XDGLZFLRGRKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S2/c1-28-16-6-3-5-15(12-16)22-18-11-14(13-31(23,26)27)9-10-17(18)21-19(29-22)7-4-8-20(21)30(2,24)25/h3-12,22H,13H2,1-2H3,(H2,23,26,27).
What are the key properties of [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methoxyphenyl)-1-methylsulfonyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).