8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride

C14H11BrClN3O5S — CID 121398353

IUPAC8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride
SMILESCc1cc(Cn2c(=O)c3cc(S(=O)(=O)Cl)cc(Br)c3n(C)c2=O)on1
InChIInChI=1S/C14H11BrClN3O5S/c1-7-3-8(24-17-7)6-19-13(20)10-4-9(25(16,22)23)5-11(15)12(10)18(2)14(19)21/h3-5H,6H2,1-2H3
InChIKeyYHDKVQVWXWDWEQ-UHFFFAOYSA-N
MW448.68 g/mol
LogP1.73
Rot. Bonds3

About 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride

8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride (PubChem CID 121398353) has the molecular formula C14H11BrClN3O5S and a molecular weight of 448.68 g/mol. Its IUPAC name is 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride.

Molecular Properties

Compound Name8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride
PubChem CID121398353
Molecular FormulaC14H11BrClN3O5S
Molecular Weight448.68 g/mol
Exact Mass446.93
IUPAC Name8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride
SMILESCc1cc(Cn2c(=O)c3cc(S(=O)(=O)Cl)cc(Br)c3n(C)c2=O)on1
InChIInChI=1S/C14H11BrClN3O5S/c1-7-3-8(24-17-7)6-19-13(20)10-4-9(25(16,22)23)5-11(15)12(10)18(2)14(19)21/h3-5H,6H2,1-2H3
InChIKeyYHDKVQVWXWDWEQ-UHFFFAOYSA-N
XLogP1.73
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride?
The IUPAC name of 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride (CID 121398353) is 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride.
What is the SMILES notation for 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride?
The canonical SMILES for 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride is Cc1cc(Cn2c(=O)c3cc(S(=O)(=O)Cl)cc(Br)c3n(C)c2=O)on1.
What is the InChIKey of 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride?
The InChIKey is YHDKVQVWXWDWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3O5S/c1-7-3-8(24-17-7)6-19-13(20)10-4-9(25(16,22)23)5-11(15)12(10)18(2)14(19)21/h3-5H,6H2,1-2H3.
What are the key properties of 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride?
8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride has a molecular weight of 448.68 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonyl chloride is sourced from PubChem (CID 121398353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).