1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C20H23F3N2O3S — CID 24556314

IUPAC1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H23F3N2O3S/c1-28-18-7-9-19(10-8-18)29(26,27)25-12-2-11-24(13-14-25)15-16-3-5-17(6-4-16)20(21,22)23/h3-10H,2,11-15H2,1H3
InChIKeyGDCZZCVCPRIIHN-UHFFFAOYSA-N
MW428.48 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 24556314) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID24556314
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C20H23F3N2O3S/c1-28-18-7-9-19(10-8-18)29(26,27)25-12-2-11-24(13-14-25)15-16-3-5-17(6-4-16)20(21,22)23/h3-10H,2,11-15H2,1H3
InChIKeyGDCZZCVCPRIIHN-UHFFFAOYSA-N
XLogP3.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 17459639
1-(4-ethoxyphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 38253871
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34702019
1-[(4-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonyl-1,4-diazepane
CID 112807814
1-(2-bromoethyl)-4-(4-methoxyphenyl)sulfonyl-1,4-diazepane
CID 80677457
[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
1-(4-methoxyphenyl)sulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 998107
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
4-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-N-phenylbenzamide
CID 71903002
1-(4-ethylphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684101

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 24556314) is 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is GDCZZCVCPRIIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-28-18-7-9-19(10-8-18)29(26,27)25-12-2-11-24(13-14-25)15-16-3-5-17(6-4-16)20(21,22)23/h3-10H,2,11-15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 428.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 24556314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).