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

C18H24N4O3S2 — CID 86266940

IUPAC2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CSCc3ccccc3)CC2)cn1
InChIInChI=1S/C18H24N4O3S2/c1-20-13-17(12-19-20)27(24,25)22-9-5-8-21(10-11-22)18(23)15-26-14-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3
InChIKeySAGCSKQPPVETOZ-UHFFFAOYSA-N
MW408.55 g/mol
LogP1.58
Rot. Bonds6

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

2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (PubChem CID 86266940) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
PubChem CID86266940
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone
SMILESCn1cc(S(=O)(=O)N2CCCN(C(=O)CSCc3ccccc3)CC2)cn1
InChIInChI=1S/C18H24N4O3S2/c1-20-13-17(12-19-20)27(24,25)22-9-5-8-21(10-11-22)18(23)15-26-14-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3
InChIKeySAGCSKQPPVETOZ-UHFFFAOYSA-N
XLogP1.58
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-3-(4-methylphenyl)sulfonyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 31844345
1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 86266953
1-((2,5-difluorobenzyl)sulfonyl)-4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepane
CID 86266986
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-(2-(1H-pyrazol-1-yl)ethyl)piperazin-1-yl)-2-(benzylthio)ethanone
CID 52907342
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(2-(methylthio)phenyl)methanone
CID 86266944
2-(4-(isopropylthio)phenyl)-1-(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)ethanone
CID 86266954
(E)-1-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-4-((4-methylstyryl)sulfonyl)-1,4-diazepane
CID 86266983
4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-N-phenethyl-1,4-diazepane-1-carboxamide
CID 91629440
[4-(4-Fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 31794246
1-[(3R)-1,1-dioxo-3-phenyl-1,4-thiazepan-4-yl]-2-pyrazol-1-ylethanone
CID 164642589

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone (CID 86266940) is 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is Cn1cc(S(=O)(=O)N2CCCN(C(=O)CSCc3ccccc3)CC2)cn1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
The InChIKey is SAGCSKQPPVETOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-20-13-17(12-19-20)27(24,25)22-9-5-8-21(10-11-22)18(23)15-26-14-16-6-3-2-4-7-16/h2-4,6-7,12-13H,5,8-11,14-15H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone has a molecular weight of 408.55 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 86266940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).