4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide

C20H29ClN4O2S — CID 16597939

IUPAC4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc3ccc(C)c(C)c3nc2Cl)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-5-24(6-2)28(26,27)25-11-9-23(10-12-25)14-18-13-17-8-7-15(3)16(4)19(17)22-20(18)21/h7-8,13H,5-6,9-12,14H2,1-4H3
InChIKeyYWAHHNZFBHHTOG-UHFFFAOYSA-N
MW425.00 g/mol
LogP3.21
Rot. Bonds6

About 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide

4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 16597939) has the molecular formula C20H29ClN4O2S and a molecular weight of 425.00 g/mol. Its IUPAC name is 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide
PubChem CID16597939
Molecular FormulaC20H29ClN4O2S
Molecular Weight425.00 g/mol
Exact Mass424.17
IUPAC Name4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(Cc2cc3ccc(C)c(C)c3nc2Cl)CC1
InChIInChI=1S/C20H29ClN4O2S/c1-5-24(6-2)28(26,27)25-11-9-23(10-12-25)14-18-13-17-8-7-15(3)16(4)19(17)22-20(18)21/h7-8,13H,5-6,9-12,14H2,1-4H3
InChIKeyYWAHHNZFBHHTOG-UHFFFAOYSA-N
XLogP3.21
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.00
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide (CID 16597939) is 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(Cc2cc3ccc(C)c(C)c3nc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is YWAHHNZFBHHTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O2S/c1-5-24(6-2)28(26,27)25-11-9-23(10-12-25)14-18-13-17-8-7-15(3)16(4)19(17)22-20(18)21/h7-8,13H,5-6,9-12,14H2,1-4H3.
What are the key properties of 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide?
4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 425.00 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 16597939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).