3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide

C20H18F3N5O3S — CID 25070421

IUPAC3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1
InChIInChI=1S/C20H18F3N5O3S/c21-20(22,23)13-5-6-16-15(10-13)27-18(25-7-2-8-29)19-26-11-17(28(16)19)12-3-1-4-14(9-12)32(24,30)31/h1,3-6,9-11,29H,2,7-8H2,(H,25,27)(H2,24,30,31)
InChIKeyZALQGVMTEODREL-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.01
Rot. Bonds6

About 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide

3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide (PubChem CID 25070421) has the molecular formula C20H18F3N5O3S and a molecular weight of 465.46 g/mol. Its IUPAC name is 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide
PubChem CID25070421
Molecular FormulaC20H18F3N5O3S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Name3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1
InChIInChI=1S/C20H18F3N5O3S/c21-20(22,23)13-5-6-16-15(10-13)27-18(25-7-2-8-29)19-26-11-17(28(16)19)12-3-1-4-14(9-12)32(24,30)31/h1,3-6,9-11,29H,2,7-8H2,(H,25,27)(H2,24,30,31)
InChIKeyZALQGVMTEODREL-UHFFFAOYSA-N
XLogP3.01
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide?
The IUPAC name of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide (CID 25070421) is 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide?
The canonical SMILES for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)c1.
What is the InChIKey of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide?
The InChIKey is ZALQGVMTEODREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3S/c21-20(22,23)13-5-6-16-15(10-13)27-18(25-7-2-8-29)19-26-11-17(28(16)19)12-3-1-4-14(9-12)32(24,30)31/h1,3-6,9-11,29H,2,7-8H2,(H,25,27)(H2,24,30,31).
What are the key properties of 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide?
3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide has a molecular weight of 465.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25070421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).