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

C19H13BrF3NO4S2 — CID 18188698

IUPAC[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(F)cc(OC(F)F)c1-2
InChIInChI=1S/C19H13BrF3NO4S2/c20-16-4-3-15(29-16)18-12-5-9(8-30(24,25)26)1-2-11(12)17-13(27-18)6-10(21)7-14(17)28-19(22)23/h1-7,18-19H,8H2,(H2,24,25,26)
InChIKeyZAGJXXQIDBNBEI-UHFFFAOYSA-N
MW520.35 g/mol
LogP5.19
Rot. Bonds5

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

[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188698) has the molecular formula C19H13BrF3NO4S2 and a molecular weight of 520.35 g/mol. Its IUPAC name is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188698
Molecular FormulaC19H13BrF3NO4S2
Molecular Weight520.35 g/mol
Exact Mass518.94
IUPAC Name[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(F)cc(OC(F)F)c1-2
InChIInChI=1S/C19H13BrF3NO4S2/c20-16-4-3-15(29-16)18-12-5-9(8-30(24,25)26)1-2-11(12)17-13(27-18)6-10(21)7-14(17)28-19(22)23/h1-7,18-19H,8H2,(H2,24,25,26)
InChIKeyZAGJXXQIDBNBEI-UHFFFAOYSA-N
XLogP5.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 55.19
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-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188698) is [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(F)cc(OC(F)F)c1-2.
What is the InChIKey of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is ZAGJXXQIDBNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO4S2/c20-16-4-3-15(29-16)18-12-5-9(8-30(24,25)26)1-2-11(12)17-13(27-18)6-10(21)7-14(17)28-19(22)23/h1-7,18-19H,8H2,(H2,24,25,26).
What are the key properties of [6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-3-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 520.35 g/mol, XLogP of 5.19, 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-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).