3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline

C20H21N3O2S — CID 10172487

IUPAC3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline
SMILESCC1CNCCN1c1cccc2cc(S(=O)(=O)c3ccccc3)cnc12
InChIInChI=1S/C20H21N3O2S/c1-15-13-21-10-11-23(15)19-9-5-6-16-12-18(14-22-20(16)19)26(24,25)17-7-3-2-4-8-17/h2-9,12,14-15,21H,10-11,13H2,1H3
InChIKeyMABZFHYHWNNLQP-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.87
Rot. Bonds3

About 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline

3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline (PubChem CID 10172487) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline
PubChem CID10172487
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline
SMILESCC1CNCCN1c1cccc2cc(S(=O)(=O)c3ccccc3)cnc12
InChIInChI=1S/C20H21N3O2S/c1-15-13-21-10-11-23(15)19-9-5-6-16-12-18(14-22-20(16)19)26(24,25)17-7-3-2-4-8-17/h2-9,12,14-15,21H,10-11,13H2,1H3
InChIKeyMABZFHYHWNNLQP-UHFFFAOYSA-N
XLogP2.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline?
The IUPAC name of 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline (CID 10172487) is 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline.
What is the SMILES notation for 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline?
The canonical SMILES for 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline is CC1CNCCN1c1cccc2cc(S(=O)(=O)c3ccccc3)cnc12.
What is the InChIKey of 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline?
The InChIKey is MABZFHYHWNNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-15-13-21-10-11-23(15)19-9-5-6-16-12-18(14-22-20(16)19)26(24,25)17-7-3-2-4-8-17/h2-9,12,14-15,21H,10-11,13H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline?
3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline has a molecular weight of 367.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-(2-methylpiperazin-1-yl)quinoline is sourced from PubChem (CID 10172487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).