4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide

C21H23ClN4O2S — CID 6918578

IUPAC4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)c(C)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-14-12-21(15(2)11-18(14)22)29(27,28)25-16-3-4-19-17(13-16)20(5-6-24-19)26-9-7-23-8-10-26/h3-6,11-13,23,25H,7-10H2,1-2H3
InChIKeyBIQZWHBNCLKOFX-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.72
Rot. Bonds4

About 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide

4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide (PubChem CID 6918578) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
PubChem CID6918578
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC Name4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)c(C)cc1Cl
InChIInChI=1S/C21H23ClN4O2S/c1-14-12-21(15(2)11-18(14)22)29(27,28)25-16-3-4-19-17(13-16)20(5-6-24-19)26-9-7-23-8-10-26/h3-6,11-13,23,25H,7-10H2,1-2H3
InChIKeyBIQZWHBNCLKOFX-UHFFFAOYSA-N
XLogP3.72
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide (CID 6918578) is 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide?
The InChIKey is BIQZWHBNCLKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-14-12-21(15(2)11-18(14)22)29(27,28)25-16-3-4-19-17(13-16)20(5-6-24-19)26-9-7-23-8-10-26/h3-6,11-13,23,25H,7-10H2,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide?
4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide has a molecular weight of 430.96 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-(4-piperazin-1-ylquinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 6918578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).