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

C11H14FN3O3S — CID 22101398

IUPACN-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
SMILESCCc1cc(F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H14FN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyRZIVXSRWYPNDGP-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.21
Rot. Bonds3

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

N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide (PubChem CID 22101398) has the molecular formula C11H14FN3O3S and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
PubChem CID22101398
Molecular FormulaC11H14FN3O3S
Molecular Weight287.32 g/mol
Exact Mass287.07
IUPAC NameN-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide
SMILESCCc1cc(F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H14FN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyRZIVXSRWYPNDGP-UHFFFAOYSA-N
XLogP0.21
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.21
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'}

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Related Compounds

N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
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)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzamide;2-ethyl-5-methylsulfonyl-4-pentan-3-ylsulfonylbenzoyl chloride
CID 162240036
N-(diaminomethylidene)-2-ethyl-4-[(E)-2-methylbut-1-enyl]-5-methylsulfonylbenzamide
CID 19688207
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide;4-cyclopropylsulfonyl-2-ethyl-5-methylsulfonylbenzoyl chloride
CID 158197490
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzamide;2-ethyl-5-methylsulfonyl-4-propan-2-ylsulfinylbenzoyl chloride
CID 161421190
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937397

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide (CID 22101398) is N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide is CCc1cc(F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide?
The InChIKey is RZIVXSRWYPNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-ethyl-4-fluoro-5-methylsulfonylbenzamide has a molecular weight of 287.32 g/mol, XLogP of 0.21, 3 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-fluoro-5-methylsulfonylbenzamide is sourced from PubChem (CID 22101398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).