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

C19H13Br2F2NO4S2 — CID 18188726

IUPAC[3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(Br)cc(OC(F)F)c1-2
InChIInChI=1S/C19H13Br2F2NO4S2/c20-10-6-13-17(14(7-10)28-19(22)23)11-2-1-9(8-30(24,25)26)5-12(11)18(27-13)15-3-4-16(21)29-15/h1-7,18-19H,8H2,(H2,24,25,26)
InChIKeyZGMYMDSCKSPOFL-UHFFFAOYSA-N
MW581.25 g/mol
LogP5.81
Rot. Bonds5

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

[3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188726) has the molecular formula C19H13Br2F2NO4S2 and a molecular weight of 581.25 g/mol. Its IUPAC name is [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188726
Molecular FormulaC19H13Br2F2NO4S2
Molecular Weight581.25 g/mol
Exact Mass578.86
IUPAC Name[3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(Br)cc(OC(F)F)c1-2
InChIInChI=1S/C19H13Br2F2NO4S2/c20-10-6-13-17(14(7-10)28-19(22)23)11-2-1-9(8-30(24,25)26)5-12(11)18(27-13)15-3-4-16(21)29-15/h1-7,18-19H,8H2,(H2,24,25,26)
InChIKeyZGMYMDSCKSPOFL-UHFFFAOYSA-N
XLogP5.81
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.25
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188726) is [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is NS(=O)(=O)Cc1ccc2c(c1)C(c1ccc(Br)s1)Oc1cc(Br)cc(OC(F)F)c1-2.
What is the InChIKey of [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is ZGMYMDSCKSPOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2F2NO4S2/c20-10-6-13-17(14(7-10)28-19(22)23)11-2-1-9(8-30(24,25)26)5-12(11)18(27-13)15-3-4-16(21)29-15/h1-7,18-19H,8H2,(H2,24,25,26).
What are the key properties of [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 581.25 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).