[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C17H19N3O3S2 — CID 2102508

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S2/c1-24-16-15(8-5-9-18-16)17(21)19-10-12-20(13-11-19)25(22,23)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeyMDNZGPWFNOGOAV-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.95
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 2102508) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID2102508
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H19N3O3S2/c1-24-16-15(8-5-9-18-16)17(21)19-10-12-20(13-11-19)25(22,23)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3
InChIKeyMDNZGPWFNOGOAV-UHFFFAOYSA-N
XLogP1.95
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 2102508) is [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is MDNZGPWFNOGOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-24-16-15(8-5-9-18-16)17(21)19-10-12-20(13-11-19)25(22,23)14-6-3-2-4-7-14/h2-9H,10-13H2,1H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 377.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 2102508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).