1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide

C22H28F3N3O2S — CID 123144875

IUPAC1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide
SMILESCCC=C(C1CC1CC)S(=O)(=O)NCCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H28F3N3O2S/c1-3-6-21(18-13-15(18)4-2)31(29,30)28-11-5-10-26-19-9-12-27-20-14-16(22(23,24)25)7-8-17(19)20/h6-9,12,14-15,18,28H,3-5,10-11,13H2,1-2H3,(H,26,27)
InChIKeyGFJHKTFIRPDTHV-UHFFFAOYSA-N
MW455.55 g/mol
LogP5.32
Rot. Bonds10

About 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide

1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide (PubChem CID 123144875) has the molecular formula C22H28F3N3O2S and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide.

Molecular Properties

Compound Name1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide
PubChem CID123144875
Molecular FormulaC22H28F3N3O2S
Molecular Weight455.55 g/mol
Exact Mass455.19
IUPAC Name1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide
SMILESCCC=C(C1CC1CC)S(=O)(=O)NCCCNc1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H28F3N3O2S/c1-3-6-21(18-13-15(18)4-2)31(29,30)28-11-5-10-26-19-9-12-27-20-14-16(22(23,24)25)7-8-17(19)20/h6-9,12,14-15,18,28H,3-5,10-11,13H2,1-2H3,(H,26,27)
InChIKeyGFJHKTFIRPDTHV-UHFFFAOYSA-N
XLogP5.32
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 55.32
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 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide?
The IUPAC name of 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide (CID 123144875) is 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide.
What is the SMILES notation for 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide?
The canonical SMILES for 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide is CCC=C(C1CC1CC)S(=O)(=O)NCCCNc1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide?
The InChIKey is GFJHKTFIRPDTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2S/c1-3-6-21(18-13-15(18)4-2)31(29,30)28-11-5-10-26-19-9-12-27-20-14-16(22(23,24)25)7-8-17(19)20/h6-9,12,14-15,18,28H,3-5,10-11,13H2,1-2H3,(H,26,27).
What are the key properties of 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide?
1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide has a molecular weight of 455.55 g/mol, XLogP of 5.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclopropyl)-N-[3-[[7-(trifluoromethyl)quinolin-4-yl]amino]propyl]but-1-ene-1-sulfonamide is sourced from PubChem (CID 123144875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).