4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C15H21N3O3S — CID 21469745

IUPAC4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C1CCCCC1
InChIInChI=1S/C15H21N3O3S/c1-22(20,21)13-9-11(14(19)18-15(16)17)7-8-12(13)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H4,16,17,18,19)
InChIKeyDZRKOSXZXKLSDC-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.55
Rot. Bonds3

About 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 21469745) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID21469745
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C1CCCCC1
InChIInChI=1S/C15H21N3O3S/c1-22(20,21)13-9-11(14(19)18-15(16)17)7-8-12(13)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H4,16,17,18,19)
InChIKeyDZRKOSXZXKLSDC-UHFFFAOYSA-N
XLogP1.55
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.55
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)-3-methylsulfonylbenzamide?
The IUPAC name of 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 21469745) is 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is DZRKOSXZXKLSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-22(20,21)13-9-11(14(19)18-15(16)17)7-8-12(13)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H4,16,17,18,19).
What are the key properties of 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 323.42 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 21469745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).