(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride

C9H8ClNO4S — CID 117408994

IUPAC(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride
SMILESO=C1COc2cccc(CS(=O)(=O)Cl)c2N1
InChIInChI=1S/C9H8ClNO4S/c10-16(13,14)5-6-2-1-3-7-9(6)11-8(12)4-15-7/h1-3H,4-5H2,(H,11,12)
InChIKeyWWAPWYHPVFPJOZ-UHFFFAOYSA-N
MW261.69 g/mol
LogP1.09
Rot. Bonds2

About (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride

(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride (PubChem CID 117408994) has the molecular formula C9H8ClNO4S and a molecular weight of 261.69 g/mol. Its IUPAC name is (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride.

Molecular Properties

Compound Name(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride
PubChem CID117408994
Molecular FormulaC9H8ClNO4S
Molecular Weight261.69 g/mol
Exact Mass260.99
IUPAC Name(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride
SMILESO=C1COc2cccc(CS(=O)(=O)Cl)c2N1
InChIInChI=1S/C9H8ClNO4S/c10-16(13,14)5-6-2-1-3-7-9(6)11-8(12)4-15-7/h1-3H,4-5H2,(H,11,12)
InChIKeyWWAPWYHPVFPJOZ-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.69
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-8-yl)methanesulfonyl chloride
CID 117403381
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768
N-(3-oxo-4H-1,4-benzoxazin-5-yl)propane-1-sulfonamide
CID 110713222
5-(1-aminocyclopentyl)-4H-1,4-benzoxazin-3-one
CID 96599034
N-[(2-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699663
1-benzyl-3-(3-oxo-4H-1,4-benzoxazin-5-yl)urea
CID 110747359
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
CID 117312039
methyl 3-oxo-4H-1,4-benzoxazine-5-carboxylate
CID 59153381
5-[[2-(2-bromo-4-chlorophenoxy)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 167929077
6-(bromomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one
CID 167249450
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)butanamide
CID 110713199

Frequently Asked Questions

What is the IUPAC name of (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride?
The IUPAC name of (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride (CID 117408994) is (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride.
What is the SMILES notation for (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride?
The canonical SMILES for (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride is O=C1COc2cccc(CS(=O)(=O)Cl)c2N1.
What is the InChIKey of (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride?
The InChIKey is WWAPWYHPVFPJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4S/c10-16(13,14)5-6-2-1-3-7-9(6)11-8(12)4-15-7/h1-3H,4-5H2,(H,11,12).
What are the key properties of (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride?
(3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride has a molecular weight of 261.69 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4H-1,4-benzoxazin-5-yl)methanesulfonyl chloride is sourced from PubChem (CID 117408994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).