3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one

C15H11NO4S — CID 802681

IUPAC3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c17-15-13(16-12-8-4-5-9-14(12)20-15)10-21(18,19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMDSONESFKLNITK-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.16
Rot. Bonds3

About 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one

3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one (PubChem CID 802681) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
PubChem CID802681
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
SMILESO=c1oc2ccccc2nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11NO4S/c17-15-13(16-12-8-4-5-9-14(12)20-15)10-21(18,19)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyMDSONESFKLNITK-UHFFFAOYSA-N
XLogP2.16
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one 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

3-ethyl-1,4-benzoxazin-2-one
CID 86094198
3-hexyl-1,4-benzoxazin-2-one
CID 102299494
2-(benzenesulfonylmethyl)-1,3-benzoxazol-6-amine
CID 79999527
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
3-[2-(4-nitrophenyl)-2-oxoethyl]-1,4-benzoxazin-2-one
CID 7068860
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]benzenesulfonamide
CID 555647
3-[(Z)-2-hydroxy-2-naphthalen-1-ylethenyl]-1,4-benzoxazin-2-one
CID 135451187
3-(benzenesulfonyl)propyl 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55821968
4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
CID 134908307
1,3-benzoxazole-2-sulfonic acid;silver
CID 160787540
2-(benzenesulfonylmethyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110656615
N-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
CID 71662151

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one?
The IUPAC name of 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one (CID 802681) is 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one?
The canonical SMILES for 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one is O=c1oc2ccccc2nc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one?
The InChIKey is MDSONESFKLNITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-15-13(16-12-8-4-5-9-14(12)20-15)10-21(18,19)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one?
3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one has a molecular weight of 301.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one is sourced from PubChem (CID 802681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).