1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone

C25H24ClNO5S — CID 46394400

IUPAC1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C25H24ClNO5S/c1-18(28)21-5-9-24(10-6-21)33(29,30)27-12-13-32-25-11-4-20(14-22(25)15-27)17-31-16-19-2-7-23(26)8-3-19/h2-11,14H,12-13,15-17H2,1H3
InChIKeyAUKZGYTZCHVEOI-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.84
Rot. Bonds7

About 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone

1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 46394400) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
PubChem CID46394400
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(Cl)cc4)cc3C2)cc1
InChIInChI=1S/C25H24ClNO5S/c1-18(28)21-5-9-24(10-6-21)33(29,30)27-12-13-32-25-11-4-20(14-22(25)15-27)17-31-16-19-2-7-23(26)8-3-19/h2-11,14H,12-13,15-17H2,1H3
InChIKeyAUKZGYTZCHVEOI-UHFFFAOYSA-N
XLogP4.84
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone (CID 46394400) is 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCOc3ccc(COCc4ccc(Cl)cc4)cc3C2)cc1.
What is the InChIKey of 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone?
The InChIKey is AUKZGYTZCHVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-18(28)21-5-9-24(10-6-21)33(29,30)27-12-13-32-25-11-4-20(14-22(25)15-27)17-31-16-19-2-7-23(26)8-3-19/h2-11,14H,12-13,15-17H2,1H3.
What are the key properties of 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone?
1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 485.99 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 46394400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).