1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride

C20H22Cl2N2O2S — CID 3022126

IUPAC1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
SMILESCC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C20H21ClN2O2S.ClH/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23;/h3-8,13H,9-12H2,1-2H3;1H
InChIKeyZPBFHVORVGUEED-UHFFFAOYSA-N
MW425.38 g/mol
LogP4.50
Rot. Bonds4

About 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride

1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride (PubChem CID 3022126) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
PubChem CID3022126
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC Name1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride
SMILESCC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.Cl
InChIInChI=1S/C20H21ClN2O2S.ClH/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23;/h3-8,13H,9-12H2,1-2H3;1H
InChIKeyZPBFHVORVGUEED-UHFFFAOYSA-N
XLogP4.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
CID 1043991
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922
(4-methylpiperazin-1-yl)-(2-phenylsulfanylphenyl)methanone
CID 827133
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 134055484
2-[2-(2-acetylphenyl)sulfanyl-5-chlorophenyl]acetic acid
CID 91875824
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
4-acetyl-6-(4-methylpiperazine-1-carbonyl)benzene-1,3-dicarboxylic acid
CID 58794660
[2-(2-amino-4-chloroanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 12834765
(3,5-dichloro-2-hydroxyphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 45044872
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 108533710
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride?
The IUPAC name of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride (CID 3022126) is 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride is CC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.Cl.
What is the InChIKey of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride?
The InChIKey is ZPBFHVORVGUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S.ClH/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23;/h3-8,13H,9-12H2,1-2H3;1H.
What are the key properties of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride?
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride has a molecular weight of 425.38 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone;hydrochloride is sourced from PubChem (CID 3022126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).