6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide

C16H12BrClFN3O4S — CID 11525808

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NS(C)(=O)=O)cc12
InChIInChI=1S/C16H12BrClFN3O4S/c1-7-9-6-10(16(23)22-27(2,24)25)14(13(19)15(9)26-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3,(H,22,23)
InChIKeyONJUOZSSNDIVPJ-UHFFFAOYSA-N
MW476.71 g/mol
LogP4.12
Rot. Bonds4

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide (PubChem CID 11525808) has the molecular formula C16H12BrClFN3O4S and a molecular weight of 476.71 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide
PubChem CID11525808
Molecular FormulaC16H12BrClFN3O4S
Molecular Weight476.71 g/mol
Exact Mass474.94
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NS(C)(=O)=O)cc12
InChIInChI=1S/C16H12BrClFN3O4S/c1-7-9-6-10(16(23)22-27(2,24)25)14(13(19)15(9)26-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3,(H,22,23)
InChIKeyONJUOZSSNDIVPJ-UHFFFAOYSA-N
XLogP4.12
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide (CID 11525808) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide is Cc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NS(C)(=O)=O)cc12.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide?
The InChIKey is ONJUOZSSNDIVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFN3O4S/c1-7-9-6-10(16(23)22-27(2,24)25)14(13(19)15(9)26-21-7)20-12-4-3-8(17)5-11(12)18/h3-6,20H,1-2H3,(H,22,23).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide has a molecular weight of 476.71 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-N-methylsulfonyl-1,2-benzoxazole-5-carboxamide is sourced from PubChem (CID 11525808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).