4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline

C20H21N3O2S — CID 1164592

IUPAC4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C20H21N3O2S/c1-16-15-20(18-9-5-6-10-19(18)21-16)22-11-13-23(14-12-22)26(24,25)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyRXONUPQQCYQNPN-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.05
Rot. Bonds3

About 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline

4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline (PubChem CID 1164592) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline
PubChem CID1164592
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1
InChIInChI=1S/C20H21N3O2S/c1-16-15-20(18-9-5-6-10-19(18)21-16)22-11-13-23(14-12-22)26(24,25)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3
InChIKeyRXONUPQQCYQNPN-UHFFFAOYSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline?
The IUPAC name of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline (CID 1164592) is 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline.
What is the SMILES notation for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline?
The canonical SMILES for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc2n1.
What is the InChIKey of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline?
The InChIKey is RXONUPQQCYQNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-16-15-20(18-9-5-6-10-19(18)21-16)22-11-13-23(14-12-22)26(24,25)17-7-3-2-4-8-17/h2-10,15H,11-14H2,1H3.
What are the key properties of 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline?
4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline has a molecular weight of 367.47 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylquinoline is sourced from PubChem (CID 1164592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).