N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide

C13H19N3O4S2 — CID 18927375

IUPACN-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
SMILESCCc1cc(S(=O)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H19N3O4S2/c1-4-8-6-10(21(18)5-2)11(22(3,19)20)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyGGFZINWUYVBDSX-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.19
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide (PubChem CID 18927375) has the molecular formula C13H19N3O4S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
PubChem CID18927375
Molecular FormulaC13H19N3O4S2
Molecular Weight345.45 g/mol
Exact Mass345.08
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
SMILESCCc1cc(S(=O)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H19N3O4S2/c1-4-8-6-10(21(18)5-2)11(22(3,19)20)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17)
InChIKeyGGFZINWUYVBDSX-UHFFFAOYSA-N
XLogP0.19
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
CID 161421190
4-cyclobutylsulfinyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclobutylsulfinyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158950768
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-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
N-(diaminomethylidene)-2-ethyl-4-ethylsulfanyl-5-methylsulfonylbenzamide
CID 21467692
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide (CID 18927375) is N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide is CCc1cc(S(=O)CC)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide?
The InChIKey is GGFZINWUYVBDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S2/c1-4-8-6-10(21(18)5-2)11(22(3,19)20)7-9(8)12(17)16-13(14)15/h6-7H,4-5H2,1-3H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide has a molecular weight of 345.45 g/mol, XLogP of 0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18927375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).