2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

C23H23N3O3S — CID 76558877

IUPAC2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(C#N)=C(C)C=Cc1ccc(N(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-18-5-13-22(14-6-18)30(27,28)29-16-15-26(4)21-11-9-20(10-12-21)8-7-19(2)23(17-24)25-3/h5-14H,15-16H2,1-2,4H3
InChIKeyNKHWDFHQBXLGCP-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.57
Rot. Bonds8

About 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate

2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 76558877) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
PubChem CID76558877
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
SMILES[C-]#[N+]C(C#N)=C(C)C=Cc1ccc(N(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23N3O3S/c1-18-5-13-22(14-6-18)30(27,28)29-16-15-26(4)21-11-9-20(10-12-21)8-7-19(2)23(17-24)25-3/h5-14H,15-16H2,1-2,4H3
InChIKeyNKHWDFHQBXLGCP-UHFFFAOYSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-N-methylanilino)ethyl 4-methylbenzenesulfonate
CID 86222074
2-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]oxy]ethyl 4-methylbenzenesulfonate
CID 59217428
(NE)-N-[(E)-1-(4-bromophenyl)-3-[4-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enylidene]-4-methylbenzenesulfonamide
CID 154594308
2-[methyl(2-methylprop-2-enoyl)amino]ethyl 4-methylbenzenesulfonate
CID 19000259
2-[4-(6-bromo-1H-benzimidazol-2-yl)-N-methylanilino]ethyl 4-methylbenzenesulfonate
CID 139235315
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
4-[(Z)-2-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-1-isocyanoethenyl]benzonitrile;4-[(Z)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-1-isocyanoethenyl]benzonitrile;methane;4-methylbenzenesulfonyl chloride;N-methylmethanamine
CID 165057771
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
6-(dimethylamino)hexyl 4-methylbenzenesulfonate
CID 164710675
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
2-[methyl-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-7-yl]amino]ethyl 4-methylbenzenesulfonate
CID 155583128
N-[[4-[2-cyanoethyl(methyl)amino]phenyl]methylideneamino]-4-methylbenzenesulfonamide
CID 2725204

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate (CID 76558877) is 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is [C-]#[N+]C(C#N)=C(C)C=Cc1ccc(N(C)CCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is NKHWDFHQBXLGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-18-5-13-22(14-6-18)30(27,28)29-16-15-26(4)21-11-9-20(10-12-21)8-7-19(2)23(17-24)25-3/h5-14H,15-16H2,1-2,4H3.
What are the key properties of 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate?
2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 421.52 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-4-isocyano-3-methylbuta-1,3-dienyl)-N-methylanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 76558877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).