1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

C20H21N5O3S — CID 78864557

IUPAC1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cn4cncn4)cc3)ccc21
InChIInChI=1S/C20H21N5O3S/c1-15(26)25-10-2-3-17-11-19(8-9-20(17)25)29(27,28)23-18-6-4-16(5-7-18)12-24-14-21-13-22-24/h4-9,11,13-14,23H,2-3,10,12H2,1H3
InChIKeyXYQKFQGKTRCGEB-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.43
Rot. Bonds5

About 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 78864557) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID78864557
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cn4cncn4)cc3)ccc21
InChIInChI=1S/C20H21N5O3S/c1-15(26)25-10-2-3-17-11-19(8-9-20(17)25)29(27,28)23-18-6-4-16(5-7-18)12-24-14-21-13-22-24/h4-9,11,13-14,23H,2-3,10,12H2,1H3
InChIKeyXYQKFQGKTRCGEB-UHFFFAOYSA-N
XLogP2.43
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-acetyl-N-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 154861806
1-acetyl-N-(1-tert-butylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 86858460
1-acetyl-N-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100516505
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
4-propyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842192
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-(4-butan-2-ylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 24509967
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 78864557) is 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cn4cncn4)cc3)ccc21.
What is the InChIKey of 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is XYQKFQGKTRCGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-15(26)25-10-2-3-17-11-19(8-9-20(17)25)29(27,28)23-18-6-4-16(5-7-18)12-24-14-21-13-22-24/h4-9,11,13-14,23H,2-3,10,12H2,1H3.
What are the key properties of 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 78864557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).