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

C25H26FNO4S — CID 50837657

IUPAC4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4F)cc3C2)cc1C
InChIInChI=1S/C25H26FNO4S/c1-18-7-9-23(13-19(18)2)32(28,29)27-11-12-31-25-10-8-20(14-22(25)15-27)16-30-17-21-5-3-4-6-24(21)26/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyQTFPGXBMVLYJJE-UHFFFAOYSA-N
MW455.55 g/mol
LogP4.74
Rot. Bonds6

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

4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837657) has the molecular formula C25H26FNO4S and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837657
Molecular FormulaC25H26FNO4S
Molecular Weight455.55 g/mol
Exact Mass455.16
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4F)cc3C2)cc1C
InChIInChI=1S/C25H26FNO4S/c1-18-7-9-23(13-19(18)2)32(28,29)27-11-12-31-25-10-8-20(14-22(25)15-27)16-30-17-21-5-3-4-6-24(21)26/h3-10,13-14H,11-12,15-17H2,1-2H3
InChIKeyQTFPGXBMVLYJJE-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

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Related Compounds

7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837654
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-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
CID 46394400
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
N-benzyl-4-(4-fluoro-3-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 50843380

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837657) is 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccccc4F)cc3C2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is QTFPGXBMVLYJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO4S/c1-18-7-9-23(13-19(18)2)32(28,29)27-11-12-31-25-10-8-20(14-22(25)15-27)16-30-17-21-5-3-4-6-24(21)26/h3-10,13-14H,11-12,15-17H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-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-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).