ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

C22H25F3N2O4S — CID 17459639

IUPACethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-2-31-21(28)18-6-10-20(11-7-18)32(29,30)27-13-3-12-26(14-15-27)16-17-4-8-19(9-5-17)22(23,24)25/h4-11H,2-3,12-16H2,1H3
InChIKeyXGHJZGCWFDBLKR-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.78
Rot. Bonds6

About ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate

ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (PubChem CID 17459639) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
PubChem CID17459639
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Nameethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-2-31-21(28)18-6-10-20(11-7-18)32(29,30)27-13-3-12-26(14-15-27)16-17-4-8-19(9-5-17)22(23,24)25/h4-11H,2-3,12-16H2,1H3
InChIKeyXGHJZGCWFDBLKR-UHFFFAOYSA-N
XLogP3.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate with MolForge

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Related Compounds

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4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
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1-(4-methoxyphenyl)sulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
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ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
4-[(4-benzyl-1,4-diazepan-1-yl)sulfonyl]benzoic acid
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ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzamide
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(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The IUPAC name of ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate (CID 17459639) is ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
The InChIKey is XGHJZGCWFDBLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-2-31-21(28)18-6-10-20(11-7-18)32(29,30)27-13-3-12-26(14-15-27)16-17-4-8-19(9-5-17)22(23,24)25/h4-11H,2-3,12-16H2,1H3.
What are the key properties of ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate?
ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate has a molecular weight of 470.51 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 17459639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).