2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide

C23H32F3N3O2S2 — CID 70938729

IUPAC2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNCCSc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C23H32F3N3O2S2/c1-22(2,3)33(30,31)29-17-10-8-16(9-11-17)15-27-12-13-32-20-14-21(23(24,25)26)28-19-7-5-4-6-18(19)20/h4-7,14,16-17,27,29H,8-13,15H2,1-3H3
InChIKeyFGPOJTYIFDMLDF-UHFFFAOYSA-N
MW503.66 g/mol
LogP5.21
Rot. Bonds8

About 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide

2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide (PubChem CID 70938729) has the molecular formula C23H32F3N3O2S2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide
PubChem CID70938729
Molecular FormulaC23H32F3N3O2S2
Molecular Weight503.66 g/mol
Exact Mass503.19
IUPAC Name2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NC1CCC(CNCCSc2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C23H32F3N3O2S2/c1-22(2,3)33(30,31)29-17-10-8-16(9-11-17)15-27-12-13-32-20-14-21(23(24,25)26)28-19-7-5-4-6-18(19)20/h4-7,14,16-17,27,29H,8-13,15H2,1-3H3
InChIKeyFGPOJTYIFDMLDF-UHFFFAOYSA-N
XLogP5.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide (CID 70938729) is 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide is CC(C)(C)S(=O)(=O)NC1CCC(CNCCSc2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide?
The InChIKey is FGPOJTYIFDMLDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2S2/c1-22(2,3)33(30,31)29-17-10-8-16(9-11-17)15-27-12-13-32-20-14-21(23(24,25)26)28-19-7-5-4-6-18(19)20/h4-7,14,16-17,27,29H,8-13,15H2,1-3H3.
What are the key properties of 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide?
2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide has a molecular weight of 503.66 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[[2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethylamino]methyl]cyclohexyl]propane-2-sulfonamide is sourced from PubChem (CID 70938729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).