N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide

C13H20N4O3S — CID 18937160

IUPACN-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
SMILESCCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N4O3S/c1-3-5-9-6-8(4-2)10(12(18)17-13(14)15)7-11(9)21(16,19)20/h6-7H,3-5H2,1-2H3,(H2,16,19,20)(H4,14,15,17,18)
InChIKeyAGASTNVLFOHLBT-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.26
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide

N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide (PubChem CID 18937160) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
PubChem CID18937160
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
SMILESCCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(N)(=O)=O
InChIInChI=1S/C13H20N4O3S/c1-3-5-9-6-8(4-2)10(12(18)17-13(14)15)7-11(9)21(16,19)20/h6-7H,3-5H2,1-2H3,(H2,16,19,20)(H4,14,15,17,18)
InChIKeyAGASTNVLFOHLBT-UHFFFAOYSA-N
XLogP0.26
TPSA141.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
CID 22101398
4-[(Z)-but-2-en-2-yl]-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 70192375
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
N-(diaminomethylidene)-4-(2-methylcyclopentyl)-5-methylsulfonyl-2-propylbenzamide
CID 18937325
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide (CID 18937160) is N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide is CCCc1cc(CC)c(C(=O)N=C(N)N)cc1S(N)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide?
The InChIKey is AGASTNVLFOHLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-5-9-6-8(4-2)10(12(18)17-13(14)15)7-11(9)21(16,19)20/h6-7H,3-5H2,1-2H3,(H2,16,19,20)(H4,14,15,17,18).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide has a molecular weight of 312.40 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide is sourced from PubChem (CID 18937160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).