5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

C15H8BrClFN5O4S — CID 167744531

IUPAC5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3ccc(-n4cncn4)c(F)c3)c(Cl)c2o1
InChIInChI=1S/C15H8BrClFN5O4S/c16-8-4-10-13(27-15(24)21-10)12(17)14(8)28(25,26)22-7-1-2-11(9(18)3-7)23-6-19-5-20-23/h1-6,22H,(H,21,24)
InChIKeyCTZPGUVIBWVAGJ-UHFFFAOYSA-N
MW488.68 g/mol
LogP3.06
Rot. Bonds4

About 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide

5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (PubChem CID 167744531) has the molecular formula C15H8BrClFN5O4S and a molecular weight of 488.68 g/mol. Its IUPAC name is 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound Name5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
PubChem CID167744531
Molecular FormulaC15H8BrClFN5O4S
Molecular Weight488.68 g/mol
Exact Mass486.92
IUPAC Name5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
SMILESO=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3ccc(-n4cncn4)c(F)c3)c(Cl)c2o1
InChIInChI=1S/C15H8BrClFN5O4S/c16-8-4-10-13(27-15(24)21-10)12(17)14(8)28(25,26)22-7-1-2-11(9(18)3-7)23-6-19-5-20-23/h1-6,22H,(H,21,24)
InChIKeyCTZPGUVIBWVAGJ-UHFFFAOYSA-N
XLogP3.06
TPSA122.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-nitrobenzenesulfonamide
CID 55882713
1-[3-[(5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]phenyl]-3-methylurea
CID 167781082
5-bromo-7-chloro-2-oxo-N-(1,3-thiazol-2-yl)-3H-1,3-benzoxazole-6-sulfonamide
CID 75395458
5-bromo-7-chloro-2-oxo-3H-1,3-benzoxazole-6-sulfonyl chloride
CID 71757294
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102834651
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
5-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 47066791
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
4-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzenesulfonamide
CID 9184424
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
2,4-dichloro-5-fluoro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 47049176

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide (CID 167744531) is 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is O=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3ccc(-n4cncn4)c(F)c3)c(Cl)c2o1.
What is the InChIKey of 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
The InChIKey is CTZPGUVIBWVAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClFN5O4S/c16-8-4-10-13(27-15(24)21-10)12(17)14(8)28(25,26)22-7-1-2-11(9(18)3-7)23-6-19-5-20-23/h1-6,22H,(H,21,24).
What are the key properties of 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide?
5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide has a molecular weight of 488.68 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 167744531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).