2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline

C21H23N3O2S — CID 1488103

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C21H23N3O2S/c1-16-7-6-10-19-17(2)15-20(22-21(16)19)23-11-13-24(14-12-23)27(25,26)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3
InChIKeyYGUJDKVEQDAINB-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.36
Rot. Bonds3

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline

2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline (PubChem CID 1488103) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline
PubChem CID1488103
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c(C)cccc12
InChIInChI=1S/C21H23N3O2S/c1-16-7-6-10-19-17(2)15-20(22-21(16)19)23-11-13-24(14-12-23)27(25,26)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3
InChIKeyYGUJDKVEQDAINB-UHFFFAOYSA-N
XLogP3.36
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline (CID 1488103) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2c(C)cccc12.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline?
The InChIKey is YGUJDKVEQDAINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-7-6-10-19-17(2)15-20(22-21(16)19)23-11-13-24(14-12-23)27(25,26)18-8-4-3-5-9-18/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline?
2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline has a molecular weight of 381.50 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-4,8-dimethylquinoline is sourced from PubChem (CID 1488103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).