1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

C24H28Cl2FN3O4S — CID 129306929

About 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid

1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 129306929) has the molecular formula C24H28Cl2FN3O4S and a molecular weight of 544.48 g/mol. Its IUPAC name is 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
• PubChem CID: 129306929
• Molecular Formula: C24H28Cl2FN3O4S
• Molecular Weight: 544.48 g/mol
• Exact Mass: 543.12
• IUPAC Name: 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
• SMILES: CCNCC(C(N)Cl)S(=O)(=O)N1CC(C(=O)O)Cc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc21
• InChI: InChI=1S/C24H28Cl2FN3O4S/c1-3-29-12-21(23(26)28)35(33,34)30-13-17(24(31)32)11-16-8-7-15(10-20(16)30)9-14(2)22-18(25)5-4-6-19(22)27/h4-10,17,21,23,29H,3,11-13,28H2,1-2H3,(H,31,32)/b14-9+
• InChIKey: KRPGDSQMYLSFHT-NTEUORMPSA-N
• XLogP: 3.93
• TPSA: 112.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.48
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?

The IUPAC name of 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 129306929) is 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid.

What is the SMILES notation for 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?

The canonical SMILES for 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is CCNCC(C(N)Cl)S(=O)(=O)N1CC(C(=O)O)Cc2ccc(/C=C(\C)c3c(F)cccc3Cl)cc21.

What is the InChIKey of 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?

The InChIKey is KRPGDSQMYLSFHT-NTEUORMPSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O4S/c1-3-29-12-21(23(26)28)35(33,34)30-13-17(24(31)32)11-16-8-7-15(10-20(16)30)9-14(2)22-18(25)5-4-6-19(22)27/h4-10,17,21,23,29H,3,11-13,28H2,1-2H3,(H,31,32)/b14-9+.

What are the key properties of 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid?

1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 544.48 g/mol, XLogP of 3.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 129306929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).