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

C17H19F3N4O4S — CID 86266965

IUPAC[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C17H19F3N4O4S/c1-22-12-15(11-21-22)29(26,27)24-8-2-7-23(9-10-24)16(25)13-3-5-14(6-4-13)28-17(18,19)20/h3-6,11-12H,2,7-10H2,1H3
InChIKeyAZFYLQYVOLOWFD-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.86
Rot. Bonds4

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

[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 86266965) has the molecular formula C17H19F3N4O4S and a molecular weight of 432.42 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID86266965
Molecular FormulaC17H19F3N4O4S
Molecular Weight432.42 g/mol
Exact Mass432.11
IUPAC Name[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C17H19F3N4O4S/c1-22-12-15(11-21-22)29(26,27)24-8-2-7-23(9-10-24)16(25)13-3-5-14(6-4-13)28-17(18,19)20/h3-6,11-12H,2,7-10H2,1H3
InChIKeyAZFYLQYVOLOWFD-UHFFFAOYSA-N
XLogP1.86
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
CID 16187695
N-[(1-benzylpyrazol-4-yl)methyl]-4-methoxy-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 16334061
(4-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)(4-(trifluoromethoxy)phenyl)methanone
CID 52907374
(2-Fluoro-4-methoxyphenyl)-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 53560108
4-(1-(3-(cyclopropylmethoxy)phenyl)ethoxy)-N-((1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)sulfonyl)-2,3-difluorobenzamide
CID 176878855
2-(benzo[d][1,3]dioxol-5-yl)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 91629424
4-methoxy-N-methyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 56786140
N-[2-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]pyrazol-1-yl]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 137512778
N-(difluoromethyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1-methylpyrazole-4-carboxamide
CID 152412397
4-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290632
4-(difluoromethoxy)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
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4-(difluoromethoxy)-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 86266965) is [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is AZFYLQYVOLOWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O4S/c1-22-12-15(11-21-22)29(26,27)24-8-2-7-23(9-10-24)16(25)13-3-5-14(6-4-13)28-17(18,19)20/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 432.42 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 86266965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).