2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide

C21H18BrF2NO4S2 — CID 70028456

IUPAC2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
SMILESCC(C)(c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2)S(N)(=O)=O
InChIInChI=1S/C21H18BrF2NO4S2/c1-21(2,31(25,26)27)11-6-7-12-13(10-11)19(16-8-9-17(22)30-16)28-14-4-3-5-15(18(12)14)29-20(23)24/h3-10,19-20H,1-2H3,(H2,25,26,27)
InChIKeyKAENUHPNEZBSNC-UHFFFAOYSA-N
MW530.41 g/mol
LogP5.78
Rot. Bonds5

About 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide

2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide (PubChem CID 70028456) has the molecular formula C21H18BrF2NO4S2 and a molecular weight of 530.41 g/mol. Its IUPAC name is 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
PubChem CID70028456
Molecular FormulaC21H18BrF2NO4S2
Molecular Weight530.41 g/mol
Exact Mass528.98
IUPAC Name2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
SMILESCC(C)(c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2)S(N)(=O)=O
InChIInChI=1S/C21H18BrF2NO4S2/c1-21(2,31(25,26)27)11-6-7-12-13(10-11)19(16-8-9-17(22)30-16)28-14-4-3-5-15(18(12)14)29-20(23)24/h3-10,19-20H,1-2H3,(H2,25,26,27)
InChIKeyKAENUHPNEZBSNC-UHFFFAOYSA-N
XLogP5.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 18188588
CID 18188588
CID 18188630
CID 18188630
CID 18188694
CID 18188694
CID 18188698
CID 18188698
CID 18188726
CID 18188726
CID 18188736
CID 18188736
CID 18188738
CID 18188738
CID 18188827
CID 18188827
CID 18188978
CID 18188978
CID 18188979
CID 18188979
CID 18189092
CID 18189092
CID 18189108
CID 18189108

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The IUPAC name of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide (CID 70028456) is 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide.
What is the SMILES notation for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The canonical SMILES for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide is CC(C)(c1ccc2c(c1)C(c1ccc(Br)s1)Oc1cccc(OC(F)F)c1-2)S(N)(=O)=O.
What is the InChIKey of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The InChIKey is KAENUHPNEZBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2NO4S2/c1-21(2,31(25,26)27)11-6-7-12-13(10-11)19(16-8-9-17(22)30-16)28-14-4-3-5-15(18(12)14)29-20(23)24/h3-10,19-20H,1-2H3,(H2,25,26,27).
What are the key properties of 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide has a molecular weight of 530.41 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-bromothiophen-2-yl)-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide is sourced from PubChem (CID 70028456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).