1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C19H21N3O5S — CID 86910186

IUPAC1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])c(C)cc3C)ccc21
InChIInChI=1S/C19H21N3O5S/c1-12-9-13(2)19(22(24)25)11-17(12)20-28(26,27)16-6-7-18-15(10-16)5-4-8-21(18)14(3)23/h6-7,9-11,20H,4-5,8H2,1-3H3
InChIKeyTXKIPKBXXIEXRN-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.31
Rot. Bonds4

About 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 86910186) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID86910186
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])c(C)cc3C)ccc21
InChIInChI=1S/C19H21N3O5S/c1-12-9-13(2)19(22(24)25)11-17(12)20-28(26,27)16-6-7-18-15(10-16)5-4-8-21(18)14(3)23/h6-7,9-11,20H,4-5,8H2,1-3H3
InChIKeyTXKIPKBXXIEXRN-UHFFFAOYSA-N
XLogP3.31
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-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-(2,4-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 7401545
1-acetyl-N-(3,5-dimethylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453923
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-acetyl-N-pyrimidin-5-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 154861806
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
1-acetyl-N-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 100516505
N-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 7498773
1-acetyl-N-cycloheptyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453929
1-acetyl-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 114616615
1-acetyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3236116
2-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonylamino]-N-tert-butylacetamide
CID 112994953

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 86910186) is 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is CC(=O)N1CCCc2cc(S(=O)(=O)Nc3cc([N+](=O)[O-])c(C)cc3C)ccc21.
What is the InChIKey of 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is TXKIPKBXXIEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12-9-13(2)19(22(24)25)11-17(12)20-28(26,27)16-6-7-18-15(10-16)5-4-8-21(18)14(3)23/h6-7,9-11,20H,4-5,8H2,1-3H3.
What are the key properties of 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 403.46 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(2,4-dimethyl-5-nitrophenyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 86910186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).