7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one

C18H12BrClFN3O4S — CID 59519501

IUPAC7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(Br)cc1Cl
InChIInChI=1S/C18H12BrClFN3O4S/c1-8-11-7-14-16(15(21)17(11)28-22-8)23(13-5-2-9(19)6-12(13)20)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyIUAUXVSNLGVVJF-UHFFFAOYSA-N
MW500.73 g/mol
LogP4.14
Rot. Bonds3

About 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one

7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (PubChem CID 59519501) has the molecular formula C18H12BrClFN3O4S and a molecular weight of 500.73 g/mol. Its IUPAC name is 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
PubChem CID59519501
Molecular FormulaC18H12BrClFN3O4S
Molecular Weight500.73 g/mol
Exact Mass498.94
IUPAC Name7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one
SMILESCc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(Br)cc1Cl
InChIInChI=1S/C18H12BrClFN3O4S/c1-8-11-7-14-16(15(21)17(11)28-22-8)23(13-5-2-9(19)6-12(13)20)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3
InChIKeyIUAUXVSNLGVVJF-UHFFFAOYSA-N
XLogP4.14
TPSA87.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The IUPAC name of 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one (CID 59519501) is 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The canonical SMILES for 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one is Cc1noc2c(F)c3c(cc12)n(S(=O)(=O)C1CC1)c(=O)n3-c1ccc(Br)cc1Cl.
What is the InChIKey of 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
The InChIKey is IUAUXVSNLGVVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFN3O4S/c1-8-11-7-14-16(15(21)17(11)28-22-8)23(13-5-2-9(19)6-12(13)20)18(25)24(14)29(26,27)10-3-4-10/h2,5-7,10H,3-4H2,1H3.
What are the key properties of 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one?
7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one has a molecular weight of 500.73 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-chlorophenyl)-5-cyclopropylsulfonyl-8-fluoro-3-methylimidazo[4,5-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 59519501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).