[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

C20H16BrF2NO4S2 — CID 18189092

IUPAC[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCc1cc(OC(F)F)c2c(c1)OC(c1ccc(Br)s1)c1cc(CS(N)(=O)=O)ccc1-2
InChIInChI=1S/C20H16BrF2NO4S2/c1-10-6-14-18(15(7-10)28-20(22)23)12-3-2-11(9-30(24,25)26)8-13(12)19(27-14)16-4-5-17(21)29-16/h2-8,19-20H,9H2,1H3,(H2,24,25,26)
InChIKeyYAOVIBDHGJKOBB-UHFFFAOYSA-N
MW516.39 g/mol
LogP5.36
Rot. Bonds5

About [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189092) has the molecular formula C20H16BrF2NO4S2 and a molecular weight of 516.39 g/mol. Its IUPAC name is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189092
Molecular FormulaC20H16BrF2NO4S2
Molecular Weight516.39 g/mol
Exact Mass514.97
IUPAC Name[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCc1cc(OC(F)F)c2c(c1)OC(c1ccc(Br)s1)c1cc(CS(N)(=O)=O)ccc1-2
InChIInChI=1S/C20H16BrF2NO4S2/c1-10-6-14-18(15(7-10)28-20(22)23)12-3-2-11(9-30(24,25)26)8-13(12)19(27-14)16-4-5-17(21)29-16/h2-8,19-20H,9H2,1H3,(H2,24,25,26)
InChIKeyYAOVIBDHGJKOBB-UHFFFAOYSA-N
XLogP5.36
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189092) is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is Cc1cc(OC(F)F)c2c(c1)OC(c1ccc(Br)s1)c1cc(CS(N)(=O)=O)ccc1-2.
What is the InChIKey of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is YAOVIBDHGJKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrF2NO4S2/c1-10-6-14-18(15(7-10)28-20(22)23)12-3-2-11(9-30(24,25)26)8-13(12)19(27-14)16-4-5-17(21)29-16/h2-8,19-20H,9H2,1H3,(H2,24,25,26).
What are the key properties of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 516.39 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-methyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).