2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C14H18Cl2N2OS — CID 112791443

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2OS/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-9-11(15)3-4-12(13)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyJHRYMSAJKNCMHV-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.25
Rot. Bonds3

About 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 112791443) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID112791443
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C14H18Cl2N2OS/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-9-11(15)3-4-12(13)16/h3-4,9H,2,5-8,10H2,1H3
InChIKeyJHRYMSAJKNCMHV-UHFFFAOYSA-N
XLogP3.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone
CID 119378981
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
1-(3-aminopiperidin-1-yl)-2-(2,5-dichlorophenyl)sulfanylethanone;hydrochloride
CID 119378980
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2117372
(2-oxo-2-piperidin-1-ylethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 55313686
2-(2,5-dichlorophenyl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 2350113
1-[2-(2,5-dichlorophenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 78784829
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 112791443) is 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)CSc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is JHRYMSAJKNCMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2OS/c1-17-5-2-6-18(8-7-17)14(19)10-20-13-9-11(15)3-4-12(13)16/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 333.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 112791443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).