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

C20H21ClN2O2S — CID 3022127

IUPAC1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H21ClN2O2S/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
InChIKeyDCGQREQRUNILCV-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.08
Rot. Bonds4

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

1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone (PubChem CID 3022127) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone
PubChem CID3022127
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone
SMILESCC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C20H21ClN2O2S/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
InChIKeyDCGQREQRUNILCV-UHFFFAOYSA-N
XLogP4.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone (CID 3022127) is 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone is CC(=O)c1cc(Cl)ccc1Sc1ccccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone?
The InChIKey is DCGQREQRUNILCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/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.
What are the key properties of 1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone?
1-[5-chloro-2-[2-(4-methylpiperazine-1-carbonyl)phenyl]sulfanylphenyl]ethanone has a molecular weight of 388.92 g/mol, XLogP of 4.08, 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 is sourced from PubChem (CID 3022127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).