1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one

C22H25F3N2O4S — CID 6096627

IUPAC1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-17-5-7-20(8-6-17)32(29,30)27-10-9-21(28)26(11-12-27)13-14-31-16-18-3-2-4-19(15-18)22(23,24)25/h2-8,15H,9-14,16H2,1H3
InChIKeyQMJVUKVDBKWJDH-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.45
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one

1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one (PubChem CID 6096627) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
PubChem CID6096627
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
SMILESCc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H25F3N2O4S/c1-17-5-7-20(8-6-17)32(29,30)27-10-9-21(28)26(11-12-27)13-14-31-16-18-3-2-4-19(15-18)22(23,24)25/h2-8,15H,9-14,16H2,1H3
InChIKeyQMJVUKVDBKWJDH-UHFFFAOYSA-N
XLogP3.45
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-Methylphenyl)sulfonyl-4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 6096680
1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
CID 6098257
4-[2-[(4-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096677
4-[2-[(3-Fluorophenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096711
1-(4-Methylphenyl)sulfonyl-4-[1-phenyl-3-[[4-(trifluoromethyl)phenyl]methoxy]propan-2-yl]-1,4-diazepan-5-one
CID 6096759
4-[1-[(3-Methylphenyl)methoxy]-3-phenylpropan-2-yl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096773
1-(4-Methylphenyl)sulfonyl-4-[3-methyl-1-[[4-(trifluoromethyl)phenyl]methoxy]butan-2-yl]-1,4-diazepan-5-one
CID 6098115
1-(Benzenesulfonyl)-4-[2-[(3-fluorophenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060229
1-(Benzenesulfonyl)-4-[2-[(4-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060232
1-(Benzenesulfonyl)-4-(2-phenylmethoxyethyl)-1,4-diazepan-5-one
CID 16060233
1-(Benzenesulfonyl)-4-[2-[(3-methylphenyl)methoxy]ethyl]-1,4-diazepan-5-one
CID 16060235
4-[2-[(4-Methylphenyl)methoxy]ethyl]-1-(4-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 6096667

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one (CID 6096627) is 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one is Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
The InChIKey is QMJVUKVDBKWJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-17-5-7-20(8-6-17)32(29,30)27-10-9-21(28)26(11-12-27)13-14-31-16-18-3-2-4-19(15-18)22(23,24)25/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one?
1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one has a molecular weight of 470.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one is sourced from PubChem (CID 6096627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).