(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

C25H29ClN4O5S — CID 108847795

IUPAC(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C25H29ClN4O5S/c1-4-35-24-8-5-17(2)13-21(24)18(3)29-25(31)19(15-27)16-28-23-14-20(6-7-22(23)26)36(32,33)30-9-11-34-12-10-30/h5-8,13-14,16,18,28H,4,9-12H2,1-3H3,(H,29,31)/b19-16-
InChIKeyPXXSPNVZCPAZOA-MNDPQUGUSA-N
MW533.05 g/mol
LogP3.76
Rot. Bonds9

About (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide

(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 108847795) has the molecular formula C25H29ClN4O5S and a molecular weight of 533.05 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID108847795
Molecular FormulaC25H29ClN4O5S
Molecular Weight533.05 g/mol
Exact Mass532.15
IUPAC Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C25H29ClN4O5S/c1-4-35-24-8-5-17(2)13-21(24)18(3)29-25(31)19(15-27)16-28-23-14-20(6-7-22(23)26)36(32,33)30-9-11-34-12-10-30/h5-8,13-14,16,18,28H,4,9-12H2,1-3H3,(H,29,31)/b19-16-
InChIKeyPXXSPNVZCPAZOA-MNDPQUGUSA-N
XLogP3.76
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851152
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824396
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
CID 8812538
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826633
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)prop-2-enamide
CID 108847774
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861164

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 108847795) is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is CCOc1ccc(C)cc1C(C)NC(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is PXXSPNVZCPAZOA-MNDPQUGUSA-N. The full InChI is InChI=1S/C25H29ClN4O5S/c1-4-35-24-8-5-17(2)13-21(24)18(3)29-25(31)19(15-27)16-28-23-14-20(6-7-22(23)26)36(32,33)30-9-11-34-12-10-30/h5-8,13-14,16,18,28H,4,9-12H2,1-3H3,(H,29,31)/b19-16-.
What are the key properties of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide?
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 533.05 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 108847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).