7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine

C14H19NO4S — CID 102073509

IUPAC7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine
SMILESCOCC1=CCN(S(=O)(=O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C14H19NO4S/c1-12-3-5-14(6-4-12)20(16,17)15-8-7-13(11-18-2)19-10-9-15/h3-7H,8-11H2,1-2H3
InChIKeyLCUOGIZYDZAINL-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.55
Rot. Bonds4

About 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine

7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine (PubChem CID 102073509) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine.

Molecular Properties

Compound Name7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine
PubChem CID102073509
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine
SMILESCOCC1=CCN(S(=O)(=O)c2ccc(C)cc2)CCO1
InChIInChI=1S/C14H19NO4S/c1-12-3-5-14(6-4-12)20(16,17)15-8-7-13(11-18-2)19-10-9-15/h3-7H,8-11H2,1-2H3
InChIKeyLCUOGIZYDZAINL-UHFFFAOYSA-N
XLogP1.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-[4-[(4-methylphenyl)methoxy]phenyl]sulfonylmorpholine
CID 9331341
(8Z)-1,6-bis-(4-methylphenyl)sulfonyl-2,3,4,5,7,10-hexahydro-1,6-diazecine
CID 102269003
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
[1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrol-3-yl]methyl carbamate
CID 11380917
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
3-benzyl-6,9-bis-(4-methylphenyl)sulfonyl-1-oxa-3,6,9-triazacycloundecan-2-one
CID 10984666
4-tert-butyl-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 153307532
1-(4-methylphenyl)sulfonyl-4-propan-2-yl-3,6-dihydro-2H-pyridine
CID 134379961
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310

Frequently Asked Questions

What is the IUPAC name of 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine?
The IUPAC name of 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine (CID 102073509) is 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine.
What is the SMILES notation for 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine?
The canonical SMILES for 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine is COCC1=CCN(S(=O)(=O)c2ccc(C)cc2)CCO1.
What is the InChIKey of 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine?
The InChIKey is LCUOGIZYDZAINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-12-3-5-14(6-4-12)20(16,17)15-8-7-13(11-18-2)19-10-9-15/h3-7H,8-11H2,1-2H3.
What are the key properties of 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine?
7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine has a molecular weight of 297.38 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methoxymethyl)-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-oxazepine is sourced from PubChem (CID 102073509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).