8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide

C20H19ClF3N3O2S — CID 19007122

IUPAC8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c2ncccc12
InChIInChI=1S/C20H19ClF3N3O2S/c21-17-7-8-18(16-2-1-10-26-19(16)17)30(28,29)27-13-12-25-11-9-14-3-5-15(6-4-14)20(22,23)24/h1-8,10,25,27H,9,11-13H2
InChIKeyITXQSKWATFAPMG-UHFFFAOYSA-N
MW457.91 g/mol
LogP4.02
Rot. Bonds8

About 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide

8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide (PubChem CID 19007122) has the molecular formula C20H19ClF3N3O2S and a molecular weight of 457.91 g/mol. Its IUPAC name is 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide.

Molecular Properties

Compound Name8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide
PubChem CID19007122
Molecular FormulaC20H19ClF3N3O2S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide
SMILESO=S(=O)(NCCNCCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c2ncccc12
InChIInChI=1S/C20H19ClF3N3O2S/c21-17-7-8-18(16-2-1-10-26-19(16)17)30(28,29)27-13-12-25-11-9-14-3-5-15(6-4-14)20(22,23)24/h1-8,10,25,27H,9,11-13H2
InChIKeyITXQSKWATFAPMG-UHFFFAOYSA-N
XLogP4.02
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide?
The IUPAC name of 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide (CID 19007122) is 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide.
What is the SMILES notation for 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide?
The canonical SMILES for 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide is O=S(=O)(NCCNCCc1ccc(C(F)(F)F)cc1)c1ccc(Cl)c2ncccc12.
What is the InChIKey of 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide?
The InChIKey is ITXQSKWATFAPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2S/c21-17-7-8-18(16-2-1-10-26-19(16)17)30(28,29)27-13-12-25-11-9-14-3-5-15(6-4-14)20(22,23)24/h1-8,10,25,27H,9,11-13H2.
What are the key properties of 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide?
8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide has a molecular weight of 457.91 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[2-[2-[4-(trifluoromethyl)phenyl]ethylamino]ethyl]quinoline-5-sulfonamide is sourced from PubChem (CID 19007122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).