[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone

C20H21F3N2O3S — CID 30796899

IUPAC[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-15-6-8-18(9-7-15)29(27,28)25-11-3-10-24(12-13-25)19(26)16-4-2-5-17(14-16)20(21,22)23/h2,4-9,14H,3,10-13H2,1H3
InChIKeyGDTSSPUNBCPCAH-UHFFFAOYSA-N
MW426.46 g/mol
LogP3.55
Rot. Bonds3

About [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone

[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 30796899) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID30796899
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H21F3N2O3S/c1-15-6-8-18(9-7-15)29(27,28)25-11-3-10-24(12-13-25)19(26)16-4-2-5-17(14-16)20(21,22)23/h2,4-9,14H,3,10-13H2,1H3
InChIKeyGDTSSPUNBCPCAH-UHFFFAOYSA-N
XLogP3.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]methanone
CID 30808114
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 16797272
[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 27769595
(3-methoxyphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26778551
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 24677649
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
CID 20511834
(4-methyl-3-pyrrol-1-ylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 16594122
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 30796899) is [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is GDTSSPUNBCPCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-15-6-8-18(9-7-15)29(27,28)25-11-3-10-24(12-13-25)19(26)16-4-2-5-17(14-16)20(21,22)23/h2,4-9,14H,3,10-13H2,1H3.
What are the key properties of [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone?
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 426.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 30796899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).