N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide

C22H21F3N3O6S+ — CID 170347072

IUPACN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide
SMILESCCOc1cc(NC(=O)c2ccc[n+](OC)c2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O6S/c1-3-33-19-13-16(26-21(29)15-6-5-11-28(14-15)32-2)9-10-20(19)35(30,31)27-17-7-4-8-18(12-17)34-22(23,24)25/h4-14,27H,3H2,1-2H3/p+1
InChIKeyGJMBKLGBZZUYSA-UHFFFAOYSA-O
MW512.49 g/mol
LogP3.38
Rot. Bonds9

About N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide (PubChem CID 170347072) has the molecular formula C22H21F3N3O6S+ and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide
PubChem CID170347072
Molecular FormulaC22H21F3N3O6S+
Molecular Weight512.49 g/mol
Exact Mass512.11
IUPAC NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide
SMILESCCOc1cc(NC(=O)c2ccc[n+](OC)c2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O6S/c1-3-33-19-13-16(26-21(29)15-6-5-11-28(14-15)32-2)9-10-20(19)35(30,31)27-17-7-4-8-18(12-17)34-22(23,24)25/h4-14,27H,3H2,1-2H3/p+1
InChIKeyGJMBKLGBZZUYSA-UHFFFAOYSA-O
XLogP3.38
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-4-methoxybenzamide
CID 170347895
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
(2S)-2-cyclopentyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169307931
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,3-dimethyl-2-oxopyridine-4-carboxamide
CID 169308046
2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
CID 169308158
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169204669
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide?
The IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide (CID 170347072) is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide is CCOc1cc(NC(=O)c2ccc[n+](OC)c2)ccc1S(=O)(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide?
The InChIKey is GJMBKLGBZZUYSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20F3N3O6S/c1-3-33-19-13-16(26-21(29)15-6-5-11-28(14-15)32-2)9-10-20(19)35(30,31)27-17-7-4-8-18(12-17)34-22(23,24)25/h4-14,27H,3H2,1-2H3/p+1.
What are the key properties of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide?
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-methoxypyridin-1-ium-3-carboxamide is sourced from PubChem (CID 170347072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).