1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine

C20H21N3O2S — CID 20763833

IUPAC1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine
SMILESC=C(C#Cc1ccccc1)N1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C20H21N3O2S/c1-17(10-11-18-7-4-3-5-8-18)22-13-15-23(16-14-22)20-19(26(2,24)25)9-6-12-21-20/h3-9,12H,1,13-16H2,2H3
InChIKeySJDUCENDWCPFGX-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.17
Rot. Bonds3

About 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine

1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine (PubChem CID 20763833) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine.

Molecular Properties

Compound Name1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine
PubChem CID20763833
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine
SMILESC=C(C#Cc1ccccc1)N1CCN(c2ncccc2S(C)(=O)=O)CC1
InChIInChI=1S/C20H21N3O2S/c1-17(10-11-18-7-4-3-5-8-18)22-13-15-23(16-14-22)20-19(26(2,24)25)9-6-12-21-20/h3-9,12H,1,13-16H2,2H3
InChIKeySJDUCENDWCPFGX-UHFFFAOYSA-N
XLogP2.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine?
The IUPAC name of 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine (CID 20763833) is 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine.
What is the SMILES notation for 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine?
The canonical SMILES for 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine is C=C(C#Cc1ccccc1)N1CCN(c2ncccc2S(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine?
The InChIKey is SJDUCENDWCPFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-17(10-11-18-7-4-3-5-8-18)22-13-15-23(16-14-22)20-19(26(2,24)25)9-6-12-21-20/h3-9,12H,1,13-16H2,2H3.
What are the key properties of 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine?
1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine has a molecular weight of 367.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfonyl-2-pyridinyl)-4-(4-phenylbut-1-en-3-yn-2-yl)piperazine is sourced from PubChem (CID 20763833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).