3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one

C29H29Cl2N5O3S — CID 20641676

IUPAC3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(CCc2cnc[nH]2)C1
InChIInChI=1S/C29H29Cl2N5O3S/c30-22-6-4-21(5-7-22)27(28-3-1-2-14-33-28)17-29(37)35-15-16-36(25(19-35)11-10-24-18-32-20-34-24)40(38,39)26-12-8-23(31)9-13-26/h1-9,12-14,18,20,25,27H,10-11,15-17,19H2,(H,32,34)
InChIKeyNKNZPLCADRRXSP-UHFFFAOYSA-N
MW598.56 g/mol
LogP5.17
Rot. Bonds9

About 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one

3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 20641676) has the molecular formula C29H29Cl2N5O3S and a molecular weight of 598.56 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID20641676
Molecular FormulaC29H29Cl2N5O3S
Molecular Weight598.56 g/mol
Exact Mass597.14
IUPAC Name3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(CCc2cnc[nH]2)C1
InChIInChI=1S/C29H29Cl2N5O3S/c30-22-6-4-21(5-7-22)27(28-3-1-2-14-33-28)17-29(37)35-15-16-36(25(19-35)11-10-24-18-32-20-34-24)40(38,39)26-12-8-23(31)9-13-26/h1-9,12-14,18,20,25,27H,10-11,15-17,19H2,(H,32,34)
InChIKeyNKNZPLCADRRXSP-UHFFFAOYSA-N
XLogP5.17
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 20641676) is 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one is O=C(CC(c1ccc(Cl)cc1)c1ccccn1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C(CCc2cnc[nH]2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is NKNZPLCADRRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O3S/c30-22-6-4-21(5-7-22)27(28-3-1-2-14-33-28)17-29(37)35-15-16-36(25(19-35)11-10-24-18-32-20-34-24)40(38,39)26-12-8-23(31)9-13-26/h1-9,12-14,18,20,25,27H,10-11,15-17,19H2,(H,32,34).
What are the key properties of 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one?
3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 598.56 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-(4-chlorophenyl)sulfonyl-3-[2-(1H-imidazol-5-yl)ethyl]piperazin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 20641676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).