(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide

C17H23N3O3S — CID 89153984

IUPAC(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide
SMILESC=C(CC/C(=C\C)NS(=O)(=O)CC)C(=O)NC1=CC=C(C#N)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-15(20-24(22,23)5-2)9-6-13(3)17(21)19-16-10-7-14(12-18)8-11-16/h4,7,10,20H,3,5-6,8-9,11H2,1-2H3,(H,19,21)/b15-4+
InChIKeyNUCUWCATXMLKMY-SYZQJQIISA-N
MW349.46 g/mol
LogP2.41
Rot. Bonds8

About (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide

(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide (PubChem CID 89153984) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide.

Molecular Properties

Compound Name(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide
PubChem CID89153984
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide
SMILESC=C(CC/C(=C\C)NS(=O)(=O)CC)C(=O)NC1=CC=C(C#N)CC1
InChIInChI=1S/C17H23N3O3S/c1-4-15(20-24(22,23)5-2)9-6-13(3)17(21)19-16-10-7-14(12-18)8-11-16/h4,7,10,20H,3,5-6,8-9,11H2,1-2H3,(H,19,21)/b15-4+
InChIKeyNUCUWCATXMLKMY-SYZQJQIISA-N
XLogP2.41
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide?
The IUPAC name of (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide (CID 89153984) is (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide.
What is the SMILES notation for (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide?
The canonical SMILES for (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide is C=C(CC/C(=C\C)NS(=O)(=O)CC)C(=O)NC1=CC=C(C#N)CC1.
What is the InChIKey of (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide?
The InChIKey is NUCUWCATXMLKMY-SYZQJQIISA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-15(20-24(22,23)5-2)9-6-13(3)17(21)19-16-10-7-14(12-18)8-11-16/h4,7,10,20H,3,5-6,8-9,11H2,1-2H3,(H,19,21)/b15-4+.
What are the key properties of (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide?
(E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide has a molecular weight of 349.46 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-cyanocyclohexa-1,3-dien-1-yl)-5-(ethylsulfonylamino)-2-methylidenehept-5-enamide is sourced from PubChem (CID 89153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).