N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide

C22H25F3N2O6S — CID 169307988

IUPACN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide
SMILESC=C(C)CC(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c(OCC)c1
InChIInChI=1S/C22H25F3N2O6S/c1-4-32-19-12-16(26-21(29)15(13-28)10-14(2)3)8-9-20(19)34(30,31)27-17-6-5-7-18(11-17)33-22(23,24)25/h5-9,11-12,15,27-28H,2,4,10,13H2,1,3H3,(H,26,29)
InChIKeyKQGFSDUUYTUWOI-UHFFFAOYSA-N
MW502.51 g/mol
LogP4.30
Rot. Bonds11

About N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide (PubChem CID 169307988) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide.

Molecular Properties

Compound NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide
PubChem CID169307988
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC NameN-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide
SMILESC=C(C)CC(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c(OCC)c1
InChIInChI=1S/C22H25F3N2O6S/c1-4-32-19-12-16(26-21(29)15(13-28)10-14(2)3)8-9-20(19)34(30,31)27-17-6-5-7-18(11-17)33-22(23,24)25/h5-9,11-12,15,27-28H,2,4,10,13H2,1,3H3,(H,26,29)
InChIKeyKQGFSDUUYTUWOI-UHFFFAOYSA-N
XLogP4.30
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(2-hydroxyethyl)-4-methylpentanamide
CID 169307929
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(4-fluorophenyl)-3-hydroxypropanamide
CID 169308123
(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169204669
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
2-(4-bromophenyl)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308187
(2S)-2-cyclopentyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169307931
2-ethoxy-4-(methylamino)-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 170347385
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1-hydroxycyclopropane-1-carboxamide
CID 169307922
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-4-yl)propanamide
CID 169307699

Frequently Asked Questions

What is the IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide?
The IUPAC name of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide (CID 169307988) is N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide.
What is the SMILES notation for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide?
The canonical SMILES for N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide is C=C(C)CC(CO)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(F)(F)F)c2)c(OCC)c1.
What is the InChIKey of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide?
The InChIKey is KQGFSDUUYTUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c1-4-32-19-12-16(26-21(29)15(13-28)10-14(2)3)8-9-20(19)34(30,31)27-17-6-5-7-18(11-17)33-22(23,24)25/h5-9,11-12,15,27-28H,2,4,10,13H2,1,3H3,(H,26,29).
What are the key properties of N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide?
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-4-methylpent-4-enamide has a molecular weight of 502.51 g/mol, XLogP of 4.30, 11 rotatable bonds, 3 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]-2-(hydroxymethyl)-4-methylpent-4-enamide is sourced from PubChem (CID 169307988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).