1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane

C21H25F2NO3S — CID 112803307

IUPAC1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2Cc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C21H25F2NO3S/c1-27-18-10-8-17(9-11-18)20-5-3-2-4-14-24(20)15-16-6-12-19(13-7-16)28(25,26)21(22)23/h6-13,20-21H,2-5,14-15H2,1H3
InChIKeyRGRADXDVXBNLCA-UHFFFAOYSA-N
MW409.50 g/mol
LogP4.81
Rot. Bonds6

About 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane

1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane (PubChem CID 112803307) has the molecular formula C21H25F2NO3S and a molecular weight of 409.50 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
PubChem CID112803307
Molecular FormulaC21H25F2NO3S
Molecular Weight409.50 g/mol
Exact Mass409.15
IUPAC Name1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2Cc2ccc(S(=O)(=O)C(F)F)cc2)cc1
InChIInChI=1S/C21H25F2NO3S/c1-27-18-10-8-17(9-11-18)20-5-3-2-4-14-24(20)15-16-6-12-19(13-7-16)28(25,26)21(22)23/h6-13,20-21H,2-5,14-15H2,1H3
InChIKeyRGRADXDVXBNLCA-UHFFFAOYSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
4-[3-[[(2R)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenyl]sulfonylmorpholine
CID 25482649
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
3-[(2S)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 872941
N-[3-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propyl]methanesulfonamide
CID 52504509
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 56890613
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 46266484
2-(4-methoxyphenyl)-1-[(1-phenylpyrazol-4-yl)methyl]azepane
CID 18288296

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane?
The IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane (CID 112803307) is 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane.
What is the SMILES notation for 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane?
The canonical SMILES for 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCCN2Cc2ccc(S(=O)(=O)C(F)F)cc2)cc1.
What is the InChIKey of 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane?
The InChIKey is RGRADXDVXBNLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO3S/c1-27-18-10-8-17(9-11-18)20-5-3-2-4-14-24(20)15-16-6-12-19(13-7-16)28(25,26)21(22)23/h6-13,20-21H,2-5,14-15H2,1H3.
What are the key properties of 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane?
1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane has a molecular weight of 409.50 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-(4-methoxyphenyl)azepane is sourced from PubChem (CID 112803307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).