1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

C20H28N4O3S2 — CID 86266954

IUPAC1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C20H28N4O3S2/c1-16(2)28-18-7-5-17(6-8-18)13-20(25)23-9-4-10-24(12-11-23)29(26,27)19-14-21-22(3)15-19/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyJOQZMFLNDKIDGX-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone

1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (PubChem CID 86266954) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
PubChem CID86266954
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
SMILESCC(C)Sc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C20H28N4O3S2/c1-16(2)28-18-7-5-17(6-8-18)13-20(25)23-9-4-10-24(12-11-23)29(26,27)19-14-21-22(3)15-19/h5-8,14-16H,4,9-13H2,1-3H3
InChIKeyJOQZMFLNDKIDGX-UHFFFAOYSA-N
XLogP2.39
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-7-ethylsulfonyl-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1H-3-benzazepin-2-one
CID 168299781
N-methyl-3-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31844345
(4-Methylsulfonylphenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 53551194
4-[2-Oxo-2-(3-pyrazol-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 53564799
1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 86266953
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(2-(trifluoromethyl)phenyl)methanone
CID 91629411
2-((4-fluorophenyl)thio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 91629415
1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)-2-(3-(trifluoromethyl)phenyl)ethanone
CID 91629426
1-(4-((1H-pyrazol-1-yl)methyl)piperidin-1-yl)-2-(4-(isopropylsulfonyl)phenyl)ethanone
CID 52906654
4-(4-(2-(1H-pyrazol-1-yl)ethyl)piperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 52907347
2-[4-(propan-2-ylsulfanyl)phenyl]-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
CID 52907364
2-(benzylthio)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266940

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The IUPAC name of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone (CID 86266954) is 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The canonical SMILES for 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone is CC(C)Sc1ccc(CC(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1.
What is the InChIKey of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
The InChIKey is JOQZMFLNDKIDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-16(2)28-18-7-5-17(6-8-18)13-20(25)23-9-4-10-24(12-11-23)29(26,27)19-14-21-22(3)15-19/h5-8,14-16H,4,9-13H2,1-3H3.
What are the key properties of 1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone?
1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone has a molecular weight of 436.60 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-propan-2-ylsulfanylphenyl)ethanone is sourced from PubChem (CID 86266954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).