4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine

C24H25NO5S — CID 50837615

IUPAC4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)c1
InChIInChI=1S/C24H25NO5S/c1-28-22-8-5-9-23(15-22)31(26,27)25-12-13-30-24-11-10-20(14-21(24)16-25)18-29-17-19-6-3-2-4-7-19/h2-11,14-15H,12-13,16-18H2,1H3
InChIKeyWHOJANLRYJLSQQ-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.00
Rot. Bonds7

About 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837615) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837615
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)c1
InChIInChI=1S/C24H25NO5S/c1-28-22-8-5-9-23(15-22)31(26,27)25-12-13-30-24-11-10-20(14-21(24)16-25)18-29-17-19-6-3-2-4-7-19/h2-11,14-15H,12-13,16-18H2,1H3
InChIKeyWHOJANLRYJLSQQ-UHFFFAOYSA-N
XLogP4.00
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 123596344
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
cyclohexyl-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 46394340
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837615) is 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4)cc3C2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WHOJANLRYJLSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-28-22-8-5-9-23(15-22)31(26,27)25-12-13-30-24-11-10-20(14-21(24)16-25)18-29-17-19-6-3-2-4-7-19/h2-11,14-15H,12-13,16-18H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 439.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).