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

C21H20F3N5O3S — CID 25070749

IUPACN-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1
InChIInChI=1S/C21H20F3N5O3S/c1-33(31,32)28-15-6-3-13(4-7-15)18-12-26-20-19(25-9-2-10-30)27-16-11-14(21(22,23)24)5-8-17(16)29(18)20/h3-8,11-12,28,30H,2,9-10H2,1H3,(H,25,27)
InChIKeyAGHALMCPDLIYFM-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.73
Rot. Bonds7

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

N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide (PubChem CID 25070749) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide
PubChem CID25070749
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC NameN-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1
InChIInChI=1S/C21H20F3N5O3S/c1-33(31,32)28-15-6-3-13(4-7-15)18-12-26-20-19(25-9-2-10-30)27-16-11-14(21(22,23)24)5-8-17(16)29(18)20/h3-8,11-12,28,30H,2,9-10H2,1H3,(H,25,27)
InChIKeyAGHALMCPDLIYFM-UHFFFAOYSA-N
XLogP3.73
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.73
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 N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide (CID 25070749) is N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4n23)cc1.
What is the InChIKey of N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide?
The InChIKey is AGHALMCPDLIYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-33(31,32)28-15-6-3-13(4-7-15)18-12-26-20-19(25-9-2-10-30)27-16-11-14(21(22,23)24)5-8-17(16)29(18)20/h3-8,11-12,28,30H,2,9-10H2,1H3,(H,25,27).
What are the key properties of N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide has a molecular weight of 479.48 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxypropylamino)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 25070749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).