1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone

C16H21NO4S — CID 100895817

IUPAC1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO4S/c1-12(18)13-6-8-14(9-7-13)22(19,20)17-10-11-21-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyLJTBCKBVIMEDIW-HZPDHXFCSA-N
MW323.41 g/mol
LogP2.22
Rot. Bonds3

About 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone

1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 100895817) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
PubChem CID100895817
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H21NO4S/c1-12(18)13-6-8-14(9-7-13)22(19,20)17-10-11-21-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16-/m1/s1
InChIKeyLJTBCKBVIMEDIW-HZPDHXFCSA-N
XLogP2.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]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-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)phenyl]ethanone
CID 61357221
4-(4-ethoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314611
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62152943
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-1-methyl-3H-indol-2-one
CID 110314608
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95574865
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]benzamide
CID 40882510
[2-(2-methylmorpholin-4-yl)-2-oxoethyl] 1-(4-acetylphenyl)sulfonylpiperidine-2-carboxylate
CID 55474914

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone (CID 100895817) is 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone?
The InChIKey is LJTBCKBVIMEDIW-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12(18)13-6-8-14(9-7-13)22(19,20)17-10-11-21-16-5-3-2-4-15(16)17/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone?
1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 323.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 100895817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).