1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane

C19H21F3N2O3S — CID 55829603

IUPAC1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
SMILESCOc1ccc(N2CCCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-27-16-9-7-15(8-10-16)23-11-4-12-24(14-13-23)17-5-2-3-6-18(17)28(25,26)19(20,21)22/h2-3,5-10H,4,11-14H2,1H3
InChIKeySVQKCBUYZSNUBB-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.71
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane

1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane (PubChem CID 55829603) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
PubChem CID55829603
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane
SMILESCOc1ccc(N2CCCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C19H21F3N2O3S/c1-27-16-9-7-15(8-10-16)23-11-4-12-24(14-13-23)17-5-2-3-6-18(17)28(25,26)19(20,21)22/h2-3,5-10H,4,11-14H2,1H3
InChIKeySVQKCBUYZSNUBB-UHFFFAOYSA-N
XLogP3.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-4-(2-methoxyphenyl)sulfonylpiperazine
CID 51109656
1-(4-methoxyphenyl)piperidine
CID 10130315
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-1-one
CID 58748767
1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 55830213
4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291945
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 56567166
1-[4-(difluoromethylsulfonyl)-2-nitrophenyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 133298013
ethane;ethene;1-(4-methoxyphenyl)piperidine
CID 144518047
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756188

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane?
The IUPAC name of 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane (CID 55829603) is 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane is COc1ccc(N2CCCN(c3ccccc3S(=O)(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane?
The InChIKey is SVQKCBUYZSNUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c1-27-16-9-7-15(8-10-16)23-11-4-12-24(14-13-23)17-5-2-3-6-18(17)28(25,26)19(20,21)22/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane?
1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane has a molecular weight of 414.45 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepane is sourced from PubChem (CID 55829603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).