(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

C25H33N3O7S — CID 68549591

IUPAC(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(NC(C)=O)cc1C
InChIInChI=1S/C25H33N3O7S/c1-5-6-7-14-36(31,32)28-24(30)11-9-20-8-10-22(34-13-12-33-4)16-23(20)35-25-18(2)15-21(17-26-25)27-19(3)29/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,27,29)(H,28,30)/b11-9+
InChIKeyDQGPXTGUPAEMKA-PKNBQFBNSA-N
MW519.62 g/mol
LogP3.82
Rot. Bonds14

About (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide

(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 68549591) has the molecular formula C25H33N3O7S and a molecular weight of 519.62 g/mol. Its IUPAC name is (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
PubChem CID68549591
Molecular FormulaC25H33N3O7S
Molecular Weight519.62 g/mol
Exact Mass519.20
IUPAC Name(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(NC(C)=O)cc1C
InChIInChI=1S/C25H33N3O7S/c1-5-6-7-14-36(31,32)28-24(30)11-9-20-8-10-22(34-13-12-33-4)16-23(20)35-25-18(2)15-21(17-26-25)27-19(3)29/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,27,29)(H,28,30)/b11-9+
InChIKeyDQGPXTGUPAEMKA-PKNBQFBNSA-N
XLogP3.82
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide with MolForge

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Related Compounds

(E)-2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)pyridin-3-amine
CID 56598517
N-(10,12-difluoro-23-methyl-22-oxo-8,19-dioxa-6,23-diazatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-4-yl)ethanesulfonamide
CID 118138005
(E)-N-pyridin-3-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 797814
(2E)-3-[2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}-4-(2-methoxyethoxy)phenyl]-N-(pentylsulfonyl)acrylamide
CID 16036021
(E)-N-(2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)pyridin-3-yl)methanesulfonamide
CID 54759259
(E)-ethyl 2-(2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)pyridin-3-ylamino)acetate
CID 56598518
(2E)-3-[2-[(3,5-dichloropyridin-2-yl)oxy]-4-(2-methoxyethoxy)phenyl]-N-(pentylsulfonyl)acrylamide
CID 68553911
(E)-N-(6-methoxy-3-pyridinyl)-2-(2,4,6-trimethoxyphenyl)ethenesulfonamide
CID 134135327
(E)-2-(2-ethoxy-4,6-dimethoxyphenyl)-N-(6-methoxy-3-pyridinyl)ethenesulfonamide
CID 134145367
N-[6-(2,4-difluorophenoxy)-5-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]ethanesulfonamide
CID 137635588
(E)-N-(6-methoxy-3-pyridinyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2386829
(E)-2-(2-methoxy-5-((2,4,6-trimethoxystyrylsulfonyl)methyl)pyridin-3-ylamino)acetic amide
CID 56598656

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 68549591) is (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncc(NC(C)=O)cc1C.
What is the InChIKey of (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is DQGPXTGUPAEMKA-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H33N3O7S/c1-5-6-7-14-36(31,32)28-24(30)11-9-20-8-10-22(34-13-12-33-4)16-23(20)35-25-18(2)15-21(17-26-25)27-19(3)29/h8-11,15-17H,5-7,12-14H2,1-4H3,(H,27,29)(H,28,30)/b11-9+.
What are the key properties of (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 519.62 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(5-acetamido-3-methyl-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 68549591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).