5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide

C12H9BrN2O4S2 — CID 110291842

IUPAC5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2NS(=O)(=O)c2ccc(Br)s2)N1
InChIInChI=1S/C12H9BrN2O4S2/c13-9-4-5-11(20-9)21(17,18)15-8-3-1-2-7-12(8)19-6-10(16)14-7/h1-5,15H,6H2,(H,14,16)
InChIKeySBIULJJIKQMKSO-UHFFFAOYSA-N
MW389.25 g/mol
LogP2.64
Rot. Bonds3

About 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide

5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide (PubChem CID 110291842) has the molecular formula C12H9BrN2O4S2 and a molecular weight of 389.25 g/mol. Its IUPAC name is 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide
PubChem CID110291842
Molecular FormulaC12H9BrN2O4S2
Molecular Weight389.25 g/mol
Exact Mass387.92
IUPAC Name5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2NS(=O)(=O)c2ccc(Br)s2)N1
InChIInChI=1S/C12H9BrN2O4S2/c13-9-4-5-11(20-9)21(17,18)15-8-3-1-2-7-12(8)19-6-10(16)14-7/h1-5,15H,6H2,(H,14,16)
InChIKeySBIULJJIKQMKSO-UHFFFAOYSA-N
XLogP2.64
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide (CID 110291842) is 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide is O=C1COc2c(cccc2NS(=O)(=O)c2ccc(Br)s2)N1.
What is the InChIKey of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide?
The InChIKey is SBIULJJIKQMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4S2/c13-9-4-5-11(20-9)21(17,18)15-8-3-1-2-7-12(8)19-6-10(16)14-7/h1-5,15H,6H2,(H,14,16).
What are the key properties of 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide?
5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide has a molecular weight of 389.25 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-oxo-4H-1,4-benzoxazin-8-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 110291842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).