[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C17H19F3N4O3S — CID 91629411

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C17H19F3N4O3S/c1-22-12-13(11-21-22)28(26,27)24-8-4-7-23(9-10-24)16(25)14-5-2-3-6-15(14)17(18,19)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyZUOZEBRQMZMVFU-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.98
Rot. Bonds3

About [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 91629411) has the molecular formula C17H19F3N4O3S and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID91629411
Molecular FormulaC17H19F3N4O3S
Molecular Weight416.43 g/mol
Exact Mass416.11
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIInChI=1S/C17H19F3N4O3S/c1-22-12-13(11-21-22)28(26,27)24-8-4-7-23(9-10-24)16(25)14-5-2-3-6-15(14)17(18,19)20/h2-3,5-6,11-12H,4,7-10H2,1H3
InChIKeyZUOZEBRQMZMVFU-UHFFFAOYSA-N
XLogP1.98
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1-Benzylpyrazol-4-yl)methyl-methylsulfamoyl]benzamide
CID 27304169
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-(trifluoromethylsulfonyl)benzamide
CID 31853284
N-methyl-4-(3-pyrazol-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 53561154
[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 53587970
N-{[1-(2-fluorobenzoyl)piperidin-4-yl]methyl}-1-methyl-1H-pyrazole-4-sulfonamide
CID 71806888
(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 86266961
(2-chloro-6-fluorophenyl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 91629410
1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 91629426
4-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 52907347
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[(3R)-3-pyrrolidinylamino]sulfonyl}benzamide
CID 70760127
1-(3-((4-(2-(1H-pyrazol-1-yl)ethyl)-1,4-diazepan-1-yl)sulfonyl)phenyl)ethanone hydrochloride
CID 71790559
N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-(pyrrolidin-1-ylcarbonyl)benzenesulfonamide
CID 77088876

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 91629411) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ZUOZEBRQMZMVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O3S/c1-22-12-13(11-21-22)28(26,27)24-8-4-7-23(9-10-24)16(25)14-5-2-3-6-15(14)17(18,19)20/h2-3,5-6,11-12H,4,7-10H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 416.43 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91629411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).