4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine

C25H26FNO4S — CID 50837633

IUPAC4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4cccc(F)c4)cc3C2)c(C)c1
InChIInChI=1S/C25H26FNO4S/c1-18-6-9-25(19(2)12-18)32(28,29)27-10-11-31-24-8-7-21(13-22(24)15-27)17-30-16-20-4-3-5-23(26)14-20/h3-9,12-14H,10-11,15-17H2,1-2H3
InChIKeyAJYTUVUBWGVFGR-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.74
Rot. Bonds6

About 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837633) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837633
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4cccc(F)c4)cc3C2)c(C)c1
InChIInChI=1S/C25H26FNO4S/c1-18-6-9-25(19(2)12-18)32(28,29)27-10-11-31-24-8-7-21(13-22(24)15-27)17-30-16-20-4-3-5-23(26)14-20/h3-9,12-14H,10-11,15-17H2,1-2H3
InChIKeyAJYTUVUBWGVFGR-UHFFFAOYSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine with MolForge

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Related Compounds

7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
7-[(3-fluorophenyl)methoxymethyl]-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 46394416
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
5-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]-2-methylhexa-2,4-dienenitrile
CID 123892430
N-[(3-fluorophenyl)methyl]-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837858
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-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615
4-(3-chloro-4-methoxyphenyl)sulfonyl-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 123596344
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837633) is 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4cccc(F)c4)cc3C2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is AJYTUVUBWGVFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-18-6-9-25(19(2)12-18)32(28,29)27-10-11-31-24-8-7-21(13-22(24)15-27)17-30-16-20-4-3-5-23(26)14-20/h3-9,12-14H,10-11,15-17H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 455.55 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).