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

C17H25N3O3S — CID 18937397

IUPAC4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H25N3O3S/c1-3-11-9-13(12-7-5-4-6-8-12)15(24(2,22)23)10-14(11)16(21)20-17(18)19/h9-10,12H,3-8H2,1-2H3,(H4,18,19,20,21)
InChIKeyUQVNPGAZFCFNEJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.11
Rot. Bonds4

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

4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 18937397) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID18937397
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C17H25N3O3S/c1-3-11-9-13(12-7-5-4-6-8-12)15(24(2,22)23)10-14(11)16(21)20-17(18)19/h9-10,12H,3-8H2,1-2H3,(H4,18,19,20,21)
InChIKeyUQVNPGAZFCFNEJ-UHFFFAOYSA-N
XLogP2.11
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 18937397) is 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is UQVNPGAZFCFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-3-11-9-13(12-7-5-4-6-8-12)15(24(2,22)23)10-14(11)16(21)20-17(18)19/h9-10,12H,3-8H2,1-2H3,(H4,18,19,20,21).
What are the key properties of 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 351.47 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).