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

C23H20ClF2NO4S — CID 50837654

IUPAC7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1
InChIInChI=1S/C23H20ClF2NO4S/c24-20-4-2-1-3-17(20)15-30-14-16-5-8-22-18(11-16)13-27(9-10-31-22)32(28,29)23-12-19(25)6-7-21(23)26/h1-8,11-12H,9-10,13-15H2
InChIKeyZYYCYUWFIXIWFK-UHFFFAOYSA-N
MW479.93 g/mol
LogP4.92
Rot. Bonds6

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

7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 50837654) has the molecular formula C23H20ClF2NO4S and a molecular weight of 479.93 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID50837654
Molecular FormulaC23H20ClF2NO4S
Molecular Weight479.93 g/mol
Exact Mass479.08
IUPAC Name7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1
InChIInChI=1S/C23H20ClF2NO4S/c24-20-4-2-1-3-17(20)15-30-14-16-5-8-22-18(11-16)13-27(9-10-31-22)32(28,29)23-12-19(25)6-7-21(23)26/h1-8,11-12H,9-10,13-15H2
InChIKeyZYYCYUWFIXIWFK-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-[(2-chlorophenyl)methoxymethyl]-4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837893
7-[(2-chlorophenyl)methoxymethyl]-4-morpholin-4-ylsulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837678
7-[(2-fluorophenyl)methoxymethyl]-4-(3-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837708
7-[(4-fluorophenyl)methoxymethyl]-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837816
4-(3,4-dimethylphenyl)sulfonyl-7-[(2-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837657
4-(2,4-dimethylphenyl)sulfonyl-7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837633
4-benzylsulfonyl-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837842
4-(3-chloro-2-methylphenyl)sulfonyl-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine
CID 122162085
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
[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 46394330
4-(3-methoxyphenyl)sulfonyl-7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 50837615

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine (CID 50837654) is 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is O=S(=O)(c1cc(F)ccc1F)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1.
What is the InChIKey of 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is ZYYCYUWFIXIWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2NO4S/c24-20-4-2-1-3-17(20)15-30-14-16-5-8-22-18(11-16)13-27(9-10-31-22)32(28,29)23-12-19(25)6-7-21(23)26/h1-8,11-12H,9-10,13-15H2.
What are the key properties of 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine?
7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 479.93 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methoxymethyl]-4-(2,5-difluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 50837654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).