1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one

C14H18Cl2N2O3S2 — CID 9496652

IUPAC1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O3S2/c1-22-9-4-14(19)17-5-7-18(8-6-17)23(20,21)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9H2,1H3
InChIKeyVBYZBPKCRJESOA-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 9496652) has the molecular formula C14H18Cl2N2O3S2 and a molecular weight of 397.35 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID9496652
Molecular FormulaC14H18Cl2N2O3S2
Molecular Weight397.35 g/mol
Exact Mass396.01
IUPAC Name1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2N2O3S2/c1-22-9-4-14(19)17-5-7-18(8-6-17)23(20,21)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9H2,1H3
InChIKeyVBYZBPKCRJESOA-UHFFFAOYSA-N
XLogP2.58
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 26869391
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 55648299
3-amino-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678846
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 30807079
4-(3,4-dichlorophenyl)sulfonyl-N-(3-oxo-3-piperidin-1-ylpropyl)piperazine-1-carboxamide
CID 55802278
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 52897126
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
2-[(1S)-cyclopent-2-en-1-yl]-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326898
1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 110817644
N-[3-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 26869336
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 26204258

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one (CID 9496652) is 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is VBYZBPKCRJESOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3S2/c1-22-9-4-14(19)17-5-7-18(8-6-17)23(20,21)11-2-3-12(15)13(16)10-11/h2-3,10H,4-9H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one?
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 397.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 9496652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).