(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

C20H23ClN4O4S — CID 108861164

IUPAC(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C20H23ClN4O4S/c1-3-7-24(8-4-2)20(26)16(14-22)15-23-19-13-17(5-6-18(19)21)30(27,28)25-9-11-29-12-10-25/h3-6,13,15,23H,1-2,7-12H2/b16-15-
InChIKeyLBLYJOBUAYMNNF-NXVVXOECSA-N
MW450.95 g/mol
LogP2.38
Rot. Bonds9

About (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide

(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (PubChem CID 108861164) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
PubChem CID108861164
Molecular FormulaC20H23ClN4O4S
Molecular Weight450.95 g/mol
Exact Mass450.11
IUPAC Name(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C20H23ClN4O4S/c1-3-7-24(8-4-2)20(26)16(14-22)15-23-19-13-17(5-6-18(19)21)30(27,28)25-9-11-29-12-10-25/h3-6,13,15,23H,1-2,7-12H2/b16-15-
InChIKeyLBLYJOBUAYMNNF-NXVVXOECSA-N
XLogP2.38
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-acetyl-N-(4-aminophenyl)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyanoprop-2-enamide
CID 108818578
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824396
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839644
(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)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826633
ethyl (E)-2-cyano-3-(2-hydroxy-5-morpholin-4-ylsulfonylanilino)prop-2-enoate
CID 8812538
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847795
3-(4-morpholin-4-ylsulfonylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 3942094
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6530188
(Z)-3-(2,5-dichloroanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843576
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ylacetamide
CID 8903917
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopentylidenemethyl)urea
CID 108913571

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide (CID 108861164) is (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is C=CCN(CC=C)C(=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,N-bis(prop-2-enyl)prop-2-enamide?
The InChIKey is LBLYJOBUAYMNNF-NXVVXOECSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-3-7-24(8-4-2)20(26)16(14-22)15-23-19-13-17(5-6-18(19)21)30(27,28)25-9-11-29-12-10-25/h3-6,13,15,23H,1-2,7-12H2/b16-15-.
What are the key properties of (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide?
(Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide has a molecular weight of 450.95 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide is sourced from PubChem (CID 108861164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).