2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide

C16H22N4O3S — CID 18937049

IUPAC2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide
SMILESCCCCCCc1cc(C#N)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S/c1-3-4-5-6-7-11-8-12(10-17)13(15(21)20-16(18)19)9-14(11)24(2,22)23/h8-9H,3-7H2,1-2H3,(H4,18,19,20,21)
InChIKeyQOEOHZFKLSTHMS-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.50
Rot. Bonds7

About 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide

2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide (PubChem CID 18937049) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide
PubChem CID18937049
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide
SMILESCCCCCCc1cc(C#N)c(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S/c1-3-4-5-6-7-11-8-12(10-17)13(15(21)20-16(18)19)9-14(11)24(2,22)23/h8-9H,3-7H2,1-2H3,(H4,18,19,20,21)
InChIKeyQOEOHZFKLSTHMS-UHFFFAOYSA-N
XLogP1.50
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-cyano-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 22101399
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
2-cyano-N-(diaminomethylidene)-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
CID 18920145
N-(diaminomethylidene)-4-ethyl-2-fluoro-5-methylsulfonylbenzamide
CID 18937310
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-propylsulfonylbenzamide
CID 18927147
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
CID 18937160
methyl 2-ethyl-5-methylsulfonyl-4-pentylbenzoate
CID 18937189
4-(4-cyanoanilino)-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18930203
methyl 2-fluoro-4-hexyl-5-methylsulfonylbenzoate
CID 18937159

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide?
The IUPAC name of 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide (CID 18937049) is 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide?
The canonical SMILES for 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide is CCCCCCc1cc(C#N)c(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide?
The InChIKey is QOEOHZFKLSTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-3-4-5-6-7-11-8-12(10-17)13(15(21)20-16(18)19)9-14(11)24(2,22)23/h8-9H,3-7H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide?
2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide has a molecular weight of 350.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(diaminomethylidene)-4-hexyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18937049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).