N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide

C16H23N3O3S — CID 19688207

IUPACN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
SMILESCC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+
InChIKeyJEIXFDOBFKYQND-JXMROGBWSA-N
MW337.45 g/mol
LogP1.88
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide (PubChem CID 19688207) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
PubChem CID19688207
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
SMILESCC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+
InChIKeyJEIXFDOBFKYQND-JXMROGBWSA-N
XLogP1.88
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide (CID 19688207) is N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide is CC/C(C)=C/c1cc(CC)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
The InChIKey is JEIXFDOBFKYQND-JXMROGBWSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-5-10(3)7-12-8-11(6-2)13(15(20)19-16(17)18)9-14(12)23(4,21)22/h7-9H,5-6H2,1-4H3,(H4,17,18,19,20)/b10-7+.
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide has a molecular weight of 337.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 19688207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).