1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C18H21F3N4O3S — CID 91629426

IUPAC1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C18H21F3N4O3S/c1-23-13-16(12-22-23)29(27,28)25-7-3-6-24(8-9-25)17(26)11-14-4-2-5-15(10-14)18(19,20)21/h2,4-5,10,12-13H,3,6-9,11H2,1H3
InChIKeyGDCBTZYEMGQATQ-UHFFFAOYSA-N
MW430.45 g/mol
LogP1.90
Rot. Bonds4

About 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91629426) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID91629426
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)cn1
InChIInChI=1S/C18H21F3N4O3S/c1-23-13-16(12-22-23)29(27,28)25-7-3-6-24(8-9-25)17(26)11-14-4-2-5-15(10-14)18(19,20)21/h2,4-5,10,12-13H,3,6-9,11H2,1H3
InChIKeyGDCBTZYEMGQATQ-UHFFFAOYSA-N
XLogP1.90
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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US11530200, Example 24
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1-[4-[(1-Ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53572789
3-(3-fluorophenyl)-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylpropanamide
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1-(3-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfonylcyclopentane-1-carboxamide
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(2-chloro-6-fluorophenyl)(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)methanone
CID 91629410
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 91629411
1-ethyl-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]-1H-pyrazole-4-sulfonamide
CID 110200304
2-(benzylthio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266940
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(2-(methylthio)phenyl)methanone
CID 86266944

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 91629426) is 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)cn1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GDCBTZYEMGQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S/c1-23-13-16(12-22-23)29(27,28)25-7-3-6-24(8-9-25)17(26)11-14-4-2-5-15(10-14)18(19,20)21/h2,4-5,10,12-13H,3,6-9,11H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 430.45 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91629426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).