1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine

C22H22ClN3O2S — CID 56676113

IUPAC1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h1-12,17,22H,13-16H2
InChIKeyUBWKWKUPEMVEIC-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.83
Rot. Bonds5

About 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine

1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine (PubChem CID 56676113) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine
PubChem CID56676113
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine
SMILESO=S(=O)(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C22H22ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h1-12,17,22H,13-16H2
InChIKeyUBWKWKUPEMVEIC-UHFFFAOYSA-N
XLogP3.83
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
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KM11060
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1-(4-Chloro-benzenesulfonyl)-4-pyridin-3-ylmethyl-piperazine
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N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide
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(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
3-[1-(2,4-Dichlorophenyl)sulfonyl-2-pyrrolidinyl]pyridine
CID 2805684
7-Chloro-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]quinoline
CID 1284909
5-Chloro-3-(4-methanesulfonyl-phenyl)-[2,2'']bipyridinyl
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4-(5-Chloro-6''-methyl-[2,3'']bipyridinyl-3-yl)-benzenesulfonamide
CID 10269858

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine?
The IUPAC name of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine (CID 56676113) is 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine is O=S(=O)(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine?
The InChIKey is UBWKWKUPEMVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-20-10-8-18(9-11-20)22(19-5-4-12-24-17-19)25-13-15-26(16-14-25)29(27,28)21-6-2-1-3-7-21/h1-12,17,22H,13-16H2.
What are the key properties of 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine?
1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine has a molecular weight of 427.96 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine is sourced from PubChem (CID 56676113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).