4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C12H16ClNO3S2 — CID 52985795

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCOC2CCCCC21
InChIInChI=1S/C12H16ClNO3S2/c13-11-5-6-12(18-11)19(15,16)14-7-8-17-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,7-8H2
InChIKeyYHMLDSPAMJCDCB-UHFFFAOYSA-N
MW321.85 g/mol
LogP2.73
Rot. Bonds2

About 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 52985795) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID52985795
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCOC2CCCCC21
InChIInChI=1S/C12H16ClNO3S2/c13-11-5-6-12(18-11)19(15,16)14-7-8-17-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,7-8H2
InChIKeyYHMLDSPAMJCDCB-UHFFFAOYSA-N
XLogP2.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045053
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
1-(5-chlorothiophen-2-yl)sulfonyl-2-methylpyrrolidine
CID 110728237
4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045232
4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 166380161
1-(5-chlorothiophen-2-yl)sulfonyl-2-ethylpiperidine
CID 19682804
[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 16801813
(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 7063076
(3S)-1-(5-chlorothiophen-2-yl)sulfonyl-3-(1,3-dioxolan-2-yl)piperidine
CID 95267954
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-sulfonamide
CID 61356533
(4aS,8aS)-4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95574865

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 52985795) is 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1ccc(Cl)s1)N1CCOC2CCCCC21.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is YHMLDSPAMJCDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c13-11-5-6-12(18-11)19(15,16)14-7-8-17-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 321.85 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 52985795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).