N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

C23H23F2IN2O6S — CID 170338728

IUPACN-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOc1cc(N(I)C(=O)C2CC3C=CC2O3)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1
InChIInChI=1S/C23H23F2IN2O6S/c1-3-32-20-12-15(28(26)22(29)18-13-16-8-9-19(18)33-16)7-10-21(20)35(30,31)27-14-5-4-6-17(11-14)34-23(2,24)25/h4-12,16,18-19,27H,3,13H2,1-2H3
InChIKeyXLRODQCLUYDSBU-UHFFFAOYSA-N
MW620.41 g/mol
LogP4.90
Rot. Bonds9

About N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 170338728) has the molecular formula C23H23F2IN2O6S and a molecular weight of 620.41 g/mol. Its IUPAC name is N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID170338728
Molecular FormulaC23H23F2IN2O6S
Molecular Weight620.41 g/mol
Exact Mass620.03
IUPAC NameN-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCCOc1cc(N(I)C(=O)C2CC3C=CC2O3)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1
InChIInChI=1S/C23H23F2IN2O6S/c1-3-32-20-12-15(28(26)22(29)18-13-16-8-9-19(18)33-16)7-10-21(20)35(30,31)27-14-5-4-6-17(11-14)34-23(2,24)25/h4-12,16,18-19,27H,3,13H2,1-2H3
InChIKeyXLRODQCLUYDSBU-UHFFFAOYSA-N
XLogP4.90
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-4-methoxybenzamide
CID 170347895
N-[3-(1,1-difluoroethoxy)phenyl]-2-ethoxy-4-[[2-(2-methylpyrazole-3-carbonyl)cyclopropyl]methyl]benzenesulfonamide
CID 170341301
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
(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-hydroxycyclopropane-1-carboxamide
CID 169307922
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-4-hydroxycyclohexane-1-carboxamide
CID 169308033
N-(3-ethoxyphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 60534149
(1S,6R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-6-(hydroxymethyl)cyclohex-3-ene-1-carboxamide
CID 169307967
2-cyclohexyl-3-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]anilino]-3-oxopropanoic acid
CID 169308158
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-1,1-dioxothiane-4-carboxamide
CID 169307841
2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169204758

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 170338728) is N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is CCOc1cc(N(I)C(=O)C2CC3C=CC2O3)ccc1S(=O)(=O)Nc1cccc(OC(C)(F)F)c1.
What is the InChIKey of N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is XLRODQCLUYDSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2IN2O6S/c1-3-32-20-12-15(28(26)22(29)18-13-16-8-9-19(18)33-16)7-10-21(20)35(30,31)27-14-5-4-6-17(11-14)34-23(2,24)25/h4-12,16,18-19,27H,3,13H2,1-2H3.
What are the key properties of N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 620.41 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-N-iodo-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 170338728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).