4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide

C17H16ClN2O2S+ — CID 22263318

IUPAC4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide
SMILESCC[n+]1cc(S(=O)(=O)Nc2ccccc2)c(Cl)c2ccccc21
InChIInChI=1S/C17H16ClN2O2S/c1-2-20-12-16(17(18)14-10-6-7-11-15(14)20)23(21,22)19-13-8-4-3-5-9-13/h3-12,19H,2H2,1H3/q+1
InChIKeyCEIMUGHULMBYRL-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.60
Rot. Bonds4

About 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide

4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide (PubChem CID 22263318) has the molecular formula C17H16ClN2O2S+ and a molecular weight of 347.85 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide
PubChem CID22263318
Molecular FormulaC17H16ClN2O2S+
Molecular Weight347.85 g/mol
Exact Mass347.06
IUPAC Name4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide
SMILESCC[n+]1cc(S(=O)(=O)Nc2ccccc2)c(Cl)c2ccccc21
InChIInChI=1S/C17H16ClN2O2S/c1-2-20-12-16(17(18)14-10-6-7-11-15(14)20)23(21,22)19-13-8-4-3-5-9-13/h3-12,19H,2H2,1H3/q+1
InChIKeyCEIMUGHULMBYRL-UHFFFAOYSA-N
XLogP3.60
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-phenylnaphthalene-1-sulfonamide
CID 3816137
N-(4-anilinophenyl)naphthalene-1-sulfonamide
CID 86182181
1-ethyl-N-phenyl-4-sulfanylidenequinoline-3-sulfonamide
CID 11067923
N-(4-chlorophenyl)-4-methoxynaphthalene-1-sulfonamide
CID 51702411
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
2-chloro-5-fluoro-N-phenylbenzenesulfonamide
CID 115610692
1,3-dimethyl-N-phenylpyrazole-4-sulfonamide
CID 17377259
2-ethyl-6-hydrazinyl-N-phenylpyridine-3-sulfonamide
CID 151701078
2,4,5-trimethyl-N-phenylbenzenesulfonamide
CID 35725783
4-chloro-N-phenylbenzenesulfonamide;ethane
CID 91229233
4-ethylsulfonyl-N-phenylbenzenesulfonamide
CID 87026098
1-(hydroxymethyl)-N-phenylnaphthalene-2-sulfonamide
CID 146459884

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide?
The IUPAC name of 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide (CID 22263318) is 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide?
The canonical SMILES for 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide is CC[n+]1cc(S(=O)(=O)Nc2ccccc2)c(Cl)c2ccccc21.
What is the InChIKey of 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide?
The InChIKey is CEIMUGHULMBYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN2O2S/c1-2-20-12-16(17(18)14-10-6-7-11-15(14)20)23(21,22)19-13-8-4-3-5-9-13/h3-12,19H,2H2,1H3/q+1.
What are the key properties of 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide?
4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide has a molecular weight of 347.85 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-phenylquinolin-1-ium-3-sulfonamide is sourced from PubChem (CID 22263318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).