2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone

C12H13NO4S — CID 160841704

IUPAC2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
SMILESCCS(=O)(=O)CC(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C12H13NO4S/c1-3-18(15,16)7-10(14)12-13-9-6-8(2)4-5-11(9)17-12/h4-6H,3,7H2,1-2H3
InChIKeyAZCVCPABUYUVJX-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.75
Rot. Bonds4

About 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone

2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone (PubChem CID 160841704) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
PubChem CID160841704
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
SMILESCCS(=O)(=O)CC(=O)c1nc2cc(C)ccc2o1
InChIInChI=1S/C12H13NO4S/c1-3-18(15,16)7-10(14)12-13-9-6-8(2)4-5-11(9)17-12/h4-6H,3,7H2,1-2H3
InChIKeyAZCVCPABUYUVJX-UHFFFAOYSA-N
XLogP1.75
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone 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

1-(5-methyl-1,3-benzoxazol-2-yl)ethanone
CID 82598754
ethyl N-[(5-methyl-1,3-benzoxazole-2-carbonyl)amino]carbamate
CID 13447629
2-bromo-1-(5-chloro-1,3-benzoxazol-2-yl)ethanone
CID 131191319
2-bromo-1-[5-(bromomethyl)-1,3-benzoxazol-2-yl]ethanone
CID 131306787
1-[5-(difluoromethyl)-1,3-benzoxazol-2-yl]ethanone
CID 84678155
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769
2-bromo-1-(5-methoxy-1,3-benzoxazol-2-yl)ethanone
CID 131374321
1-(5-methyl-1,3-benzoxazol-2-yl)propan-1-amine
CID 60918146
N-ethyl-5-methyl-1,3-benzoxazol-2-amine
CID 15684675
1-(5-bromo-1,3-benzoxazol-2-yl)-2-chloroethanone
CID 131056023
ethyl 5-[(5-methyl-1,3-benzoxazol-2-yl)amino]-1,3,4-oxadiazole-2-carboxylate
CID 158973706
3-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 131333880

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone (CID 160841704) is 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone is CCS(=O)(=O)CC(=O)c1nc2cc(C)ccc2o1.
What is the InChIKey of 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone?
The InChIKey is AZCVCPABUYUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c1-3-18(15,16)7-10(14)12-13-9-6-8(2)4-5-11(9)17-12/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone?
2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone has a molecular weight of 267.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-1-(5-methyl-1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 160841704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).