1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C14H18N6O3S2 — CID 2079463

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N6O3S2/c1-18-14(15-16-17-18)24-11-13(21)19-7-9-20(10-8-19)25(22,23)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyXUQDIRKHZGMTBY-UHFFFAOYSA-N
MW382.47 g/mol
LogP-0.16
Rot. Bonds5

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2079463) has the molecular formula C14H18N6O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2079463
Molecular FormulaC14H18N6O3S2
Molecular Weight382.47 g/mol
Exact Mass382.09
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H18N6O3S2/c1-18-14(15-16-17-18)24-11-13(21)19-7-9-20(10-8-19)25(22,23)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
InChIKeyXUQDIRKHZGMTBY-UHFFFAOYSA-N
XLogP-0.16
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2079463) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is XUQDIRKHZGMTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S2/c1-18-14(15-16-17-18)24-11-13(21)19-7-9-20(10-8-19)25(22,23)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 382.47 g/mol, XLogP of -0.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).