1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine

C25H28ClN3O2S — CID 56665470

IUPAC1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C25H28ClN3O2S/c1-19(2)20-7-11-24(12-8-20)32(30,31)29-16-14-28(15-17-29)25(22-4-3-13-27-18-22)21-5-9-23(26)10-6-21/h3-13,18-19,25H,14-17H2,1-2H3
InChIKeyONBARDPAEUYDCB-UHFFFAOYSA-N
MW470.04 g/mol
LogP4.95
Rot. Bonds6

About 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine

1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine (PubChem CID 56665470) has the molecular formula C25H28ClN3O2S and a molecular weight of 470.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
PubChem CID56665470
Molecular FormulaC25H28ClN3O2S
Molecular Weight470.04 g/mol
Exact Mass469.16
IUPAC Name1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine
SMILESCC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIInChI=1S/C25H28ClN3O2S/c1-19(2)20-7-11-24(12-8-20)32(30,31)29-16-14-28(15-17-29)25(22-4-3-13-27-18-22)21-5-9-23(26)10-6-21/h3-13,18-19,25H,14-17H2,1-2H3
InChIKeyONBARDPAEUYDCB-UHFFFAOYSA-N
XLogP4.95
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Etoricoxib
CID 123619
3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
CID 2894141
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CID 25266674
1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
CID 600536
5-Chloro-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine
CID 443378
(R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(pyridin-4-yl)propyl)piperazine
CID 44564924
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
3-{1-[(4-Chlorophenyl)sulfonyl]-2-pyrrolidinyl}pyridine
CID 2738276
7-Chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoline
CID 1284909
5-Chloro-3-[4-(methanesulfonyl)phenyl]-2,4'-bipyridine
CID 9902732
5-Chloro-3-(4-methanesulfonyl-phenyl)-[2,2'']bipyridinyl
CID 10269056
4-(5-Chloro-6''-methyl-[2,3'']bipyridinyl-3-yl)-benzenesulfonamide
CID 10269858

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The IUPAC name of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine (CID 56665470) is 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine is CC(C)c1ccc(S(=O)(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
The InChIKey is ONBARDPAEUYDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O2S/c1-19(2)20-7-11-24(12-8-20)32(30,31)29-16-14-28(15-17-29)25(22-4-3-13-27-18-22)21-5-9-23(26)10-6-21/h3-13,18-19,25H,14-17H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine?
1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine has a molecular weight of 470.04 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-pyridin-3-ylmethyl]-4-(4-propan-2-ylphenyl)sulfonylpiperazine is sourced from PubChem (CID 56665470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).