(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

C19H23N3O3S — CID 9226524

IUPAC(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H23N3O3S/c1-15-3-4-17(26(2,24)25)13-18(15)19(23)22-11-9-21(10-12-22)14-16-5-7-20-8-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWQAYZPFJTGJLPS-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.75
Rot. Bonds4

About (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone

(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (PubChem CID 9226524) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
PubChem CID9226524
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C19H23N3O3S/c1-15-3-4-17(26(2,24)25)13-18(15)19(23)22-11-9-21(10-12-22)14-16-5-7-20-8-6-16/h3-8,13H,9-12,14H2,1-2H3
InChIKeyWQAYZPFJTGJLPS-UHFFFAOYSA-N
XLogP1.75
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-5-methylsulfonylphenyl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181515
(2,3-dimethylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856697
(2-chloro-5-methylsulfonylphenyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 78788996
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932
[4-(4-ethyl-3,5-dimethylphenyl)piperazin-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone
CID 59822763
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
(2-chloro-5-methylsulfanylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856726
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
N-tert-butyl-3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55474602

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone (CID 9226524) is (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is WQAYZPFJTGJLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-15-3-4-17(26(2,24)25)13-18(15)19(23)22-11-9-21(10-12-22)14-16-5-7-20-8-6-16/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone?
(2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 373.48 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-methylsulfonylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9226524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).