4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C17H21N3O3S — CID 21469769

IUPAC4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#CC1CCCCC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)15-11-14(16(21)20-17(18)19)10-9-13(15)8-7-12-5-3-2-4-6-12/h9-12H,2-6H2,1H3,(H4,18,19,20,21)
InChIKeyPYDCIENNZXOVJQ-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.44
Rot. Bonds2

About 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 21469769) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID21469769
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#CC1CCCCC1
InChIInChI=1S/C17H21N3O3S/c1-24(22,23)15-11-14(16(21)20-17(18)19)10-9-13(15)8-7-12-5-3-2-4-6-12/h9-12H,2-6H2,1H3,(H4,18,19,20,21)
InChIKeyPYDCIENNZXOVJQ-UHFFFAOYSA-N
XLogP1.44
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 21469769) is 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C#CC1CCCCC1.
What is the InChIKey of 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is PYDCIENNZXOVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-24(22,23)15-11-14(16(21)20-17(18)19)10-9-13(15)8-7-12-5-3-2-4-6-12/h9-12H,2-6H2,1H3,(H4,18,19,20,21).
What are the key properties of 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethynyl)-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 21469769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).