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

C19H13BrF3NO4S2 — CID 10229770

IUPACN-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(c1ccc(Br)s1)Oc1ccc(F)c(OC(F)F)c1-2
InChIInChI=1S/C19H13BrF3NO4S2/c1-30(25,26)24-9-2-3-10-11(8-9)17(14-6-7-15(20)29-14)27-13-5-4-12(21)18(16(10)13)28-19(22)23/h2-8,17,19,24H,1H3
InChIKeyHIMXQPZTHMKIFX-UHFFFAOYSA-N
MW520.35 g/mol
LogP5.77
Rot. Bonds5

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

N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 10229770) has the molecular formula C19H13BrF3NO4S2 and a molecular weight of 520.35 g/mol. Its IUPAC name is N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID10229770
Molecular FormulaC19H13BrF3NO4S2
Molecular Weight520.35 g/mol
Exact Mass518.94
IUPAC NameN-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)C(c1ccc(Br)s1)Oc1ccc(F)c(OC(F)F)c1-2
InChIInChI=1S/C19H13BrF3NO4S2/c1-30(25,26)24-9-2-3-10-11(8-9)17(14-6-7-15(20)29-14)27-13-5-4-12(21)18(16(10)13)28-19(22)23/h2-8,17,19,24H,1H3
InChIKeyHIMXQPZTHMKIFX-UHFFFAOYSA-N
XLogP5.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.35
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 10229770) is N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)C(c1ccc(Br)s1)Oc1ccc(F)c(OC(F)F)c1-2.
What is the InChIKey of N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is HIMXQPZTHMKIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3NO4S2/c1-30(25,26)24-9-2-3-10-11(8-9)17(14-6-7-15(20)29-14)27-13-5-4-12(21)18(16(10)13)28-19(22)23/h2-8,17,19,24H,1H3.
What are the key properties of N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide?
N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 520.35 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-2-fluoro-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 10229770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).