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

C22H27ClN2O6S — CID 70685690

IUPAC(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncccc1Cl
InChIInChI=1S/C22H27ClN2O6S/c1-3-4-5-15-32(27,28)25-21(26)11-9-17-8-10-18(30-14-13-29-2)16-20(17)31-22-19(23)7-6-12-24-22/h6-12,16H,3-5,13-15H2,1-2H3,(H,25,26)/b11-9+
InChIKeyPBLUAYDREMPFRL-PKNBQFBNSA-N
MW482.99 g/mol
LogP4.20
Rot. Bonds13

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

(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (PubChem CID 70685690) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
PubChem CID70685690
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
SMILESCCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncccc1Cl
InChIInChI=1S/C22H27ClN2O6S/c1-3-4-5-15-32(27,28)25-21(26)11-9-17-8-10-18(30-14-13-29-2)16-20(17)31-22-19(23)7-6-12-24-22/h6-12,16H,3-5,13-15H2,1-2H3,(H,25,26)/b11-9+
InChIKeyPBLUAYDREMPFRL-PKNBQFBNSA-N
XLogP4.20
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-N-pentylsulfonylprop-2-enamide
CID 68549589
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-methylsulfonylpropoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 69078167
tert-butyl N-[6-[5-(2-methoxyethoxy)-2-[3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenoxy]-5-methyl-3-pyridinyl]carbamate
CID 90763271
2,4-dichloro-N-[5-(2-methoxyethoxy)-2-[(E)-3-oxo-3-(pentylsulfonylamino)prop-1-enyl]phenyl]benzamide
CID 68553513
3-[2-[(5-bromo-1,3-thiazol-2-yl)methyl]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide
CID 68548190
(E)-3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 68548203
ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
ethyl 2-[[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]methylidene]butanoate
CID 91108866
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl N-(4-chlorophenyl)sulfonylcarbamate
CID 91059040
[(E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enyl] N-(4-chlorophenyl)sulfonylcarbamate;dihydrate
CID 86617742
(E)-3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]prop-2-enamide
CID 17094909
(E)-N-[(4-butoxyphenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6234645

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide (CID 70685690) is (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is CCCCCS(=O)(=O)NC(=O)/C=C/c1ccc(OCCOC)cc1Oc1ncccc1Cl.
What is the InChIKey of (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
The InChIKey is PBLUAYDREMPFRL-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-3-4-5-15-32(27,28)25-21(26)11-9-17-8-10-18(30-14-13-29-2)16-20(17)31-22-19(23)7-6-12-24-22/h6-12,16H,3-5,13-15H2,1-2H3,(H,25,26)/b11-9+.
What are the key properties of (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide?
(E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide has a molecular weight of 482.99 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-chloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]-N-pentylsulfonylprop-2-enamide is sourced from PubChem (CID 70685690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).