3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride

C11H12ClNO4S — CID 82025529

IUPAC3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride
SMILESCC(C)N1C(=O)COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H12ClNO4S/c1-7(2)13-9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyNREZZMIZUUFEON-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.75
Rot. Bonds2

About 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride

3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride (PubChem CID 82025529) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride.

Molecular Properties

Compound Name3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride
PubChem CID82025529
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride
SMILESCC(C)N1C(=O)COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C11H12ClNO4S/c1-7(2)13-9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7H,6H2,1-2H3
InChIKeyNREZZMIZUUFEON-UHFFFAOYSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride?
The IUPAC name of 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride (CID 82025529) is 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride.
What is the SMILES notation for 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride?
The canonical SMILES for 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride is CC(C)N1C(=O)COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride?
The InChIKey is NREZZMIZUUFEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c1-7(2)13-9-5-8(18(12,15)16)3-4-10(9)17-6-11(13)14/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride?
3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride has a molecular weight of 289.74 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propan-2-yl-1,4-benzoxazine-6-sulfonyl chloride is sourced from PubChem (CID 82025529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).