2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide

C20H22N4O4S — CID 22900426

IUPAC2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide
SMILES[C-]#[N+]C1=C(C)/C(=C\C=C\c2ccc(N(C)C)cc2)C(=O)N(CCS(N)(=O)=O)C1=O
InChIInChI=1S/C20H22N4O4S/c1-14-17(7-5-6-15-8-10-16(11-9-15)23(3)4)19(25)24(12-13-29(21,27)28)20(26)18(14)22-2/h5-11H,12-13H2,1,3-4H3,(H2,21,27,28)/b6-5+,17-7+
InChIKeyMTYXHYRDNNEGKR-FRRFCNHWSA-N
MW414.49 g/mol
LogP1.54
Rot. Bonds6

About 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide

2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide (PubChem CID 22900426) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide
PubChem CID22900426
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide
SMILES[C-]#[N+]C1=C(C)/C(=C\C=C\c2ccc(N(C)C)cc2)C(=O)N(CCS(N)(=O)=O)C1=O
InChIInChI=1S/C20H22N4O4S/c1-14-17(7-5-6-15-8-10-16(11-9-15)23(3)4)19(25)24(12-13-29(21,27)28)20(26)18(14)22-2/h5-11H,12-13H2,1,3-4H3,(H2,21,27,28)/b6-5+,17-7+
InChIKeyMTYXHYRDNNEGKR-FRRFCNHWSA-N
XLogP1.54
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3Z)-3-[(E)-3-[6-(diethylamino)naphthalen-2-yl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
CID 59595236
5-[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 14468066
(5E)-5-[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98468081
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-methyl-5-oxo-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 3294186
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
CID 122182261
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3459384
2-[(3Z)-3-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]methylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]acetic acid
CID 59595300
5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1233402
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-naphthalen-1-yl-1,3-diazinane-2,4,6-trione
CID 59072178
2,5-bis[5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclopentan-1-one
CID 172844935

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide?
The IUPAC name of 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide (CID 22900426) is 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide.
What is the SMILES notation for 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide?
The canonical SMILES for 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide is [C-]#[N+]C1=C(C)/C(=C\C=C\c2ccc(N(C)C)cc2)C(=O)N(CCS(N)(=O)=O)C1=O.
What is the InChIKey of 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide?
The InChIKey is MTYXHYRDNNEGKR-FRRFCNHWSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-14-17(7-5-6-15-8-10-16(11-9-15)23(3)4)19(25)24(12-13-29(21,27)28)20(26)18(14)22-2/h5-11H,12-13H2,1,3-4H3,(H2,21,27,28)/b6-5+,17-7+.
What are the key properties of 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide?
2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 22900426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).