4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

C17H19NO3S — CID 110870723

IUPAC4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)Cc2ccccc2O1
InChIInChI=1S/C17H19NO3S/c1-14-11-18(12-16-9-5-6-10-17(16)21-14)22(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyLXIYMUORPPQVGQ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.80
Rot. Bonds3

About 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine

4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 110870723) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID110870723
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1CN(S(=O)(=O)Cc2ccccc2)Cc2ccccc2O1
InChIInChI=1S/C17H19NO3S/c1-14-11-18(12-16-9-5-6-10-17(16)21-14)22(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
InChIKeyLXIYMUORPPQVGQ-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
1-benzylsulfonyl-3,5-dimethylpiperidine
CID 3113494
4-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870716
4-[(2-chloro-6-azaspiro[2.5]octan-2-yl)sulfonyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 167855925
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
CID 118758965
4-benzylsulfonyl-2,6-dimethyl-1-phenylpiperazine
CID 110602284
2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45202916
4-benzylsulfonyl-1,2-dimethylpiperazine
CID 110707686
1-benzylsulfonyl-3-methylpiperazine
CID 65449944
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 110870723) is 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is CC1CN(S(=O)(=O)Cc2ccccc2)Cc2ccccc2O1.
What is the InChIKey of 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is LXIYMUORPPQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-14-11-18(12-16-9-5-6-10-17(16)21-14)22(19,20)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3.
What are the key properties of 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine?
4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 317.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 110870723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).