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

C16H23NO4S — CID 110314590

IUPAC4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1ccc(S(=O)(=O)N2CCOC3CCCCC32)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-12-11-13(20-2)7-8-16(12)22(18,19)17-9-10-21-15-6-4-3-5-14(15)17/h7-8,11,14-15H,3-6,9-10H2,1-2H3
InChIKeyIIGQFYXZDIACQU-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.34
Rot. Bonds3

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

4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 110314590) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID110314590
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESCOc1ccc(S(=O)(=O)N2CCOC3CCCCC32)c(C)c1
InChIInChI=1S/C16H23NO4S/c1-12-11-13(20-2)7-8-16(12)22(18,19)17-9-10-21-15-6-4-3-5-14(15)17/h7-8,11,14-15H,3-6,9-10H2,1-2H3
InChIKeyIIGQFYXZDIACQU-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 110314590) is 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is COc1ccc(S(=O)(=O)N2CCOC3CCCCC32)c(C)c1.
What is the InChIKey of 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is IIGQFYXZDIACQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-12-11-13(20-2)7-8-16(12)22(18,19)17-9-10-21-15-6-4-3-5-14(15)17/h7-8,11,14-15H,3-6,9-10H2,1-2H3.
What are the key properties of 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 325.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-2-methylphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 110314590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).