3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine

C16H13NO4S — CID 167377113

IUPAC3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine
SMILESO=S(=O)(CC1CO1)c1ccc2c(c1)N=Cc1ccccc1O2
InChIInChI=1S/C16H13NO4S/c18-22(19,10-12-9-20-12)13-5-6-16-14(7-13)17-8-11-3-1-2-4-15(11)21-16/h1-8,12H,9-10H2
InChIKeyAKCMVWGRYGDDSN-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.72
Rot. Bonds3

About 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine

3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine (PubChem CID 167377113) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine.

Molecular Properties

Compound Name3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine
PubChem CID167377113
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine
SMILESO=S(=O)(CC1CO1)c1ccc2c(c1)N=Cc1ccccc1O2
InChIInChI=1S/C16H13NO4S/c18-22(19,10-12-9-20-12)13-5-6-16-14(7-13)17-8-11-3-1-2-4-15(11)21-16/h1-8,12H,9-10H2
InChIKeyAKCMVWGRYGDDSN-UHFFFAOYSA-N
XLogP2.72
TPSA68.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine?
The IUPAC name of 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine (CID 167377113) is 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine.
What is the SMILES notation for 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine?
The canonical SMILES for 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine is O=S(=O)(CC1CO1)c1ccc2c(c1)N=Cc1ccccc1O2.
What is the InChIKey of 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine?
The InChIKey is AKCMVWGRYGDDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c18-22(19,10-12-9-20-12)13-5-6-16-14(7-13)17-8-11-3-1-2-4-15(11)21-16/h1-8,12H,9-10H2.
What are the key properties of 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine?
3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine has a molecular weight of 315.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-ylmethylsulfonyl)benzo[b][1,4]benzoxazepine is sourced from PubChem (CID 167377113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).