4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C16H23N3O4S2 — CID 22445916

IUPAC4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H23N3O4S2/c1-10-8-13(24(21)11-6-4-3-5-7-11)14(25(2,22)23)9-12(10)15(20)19-16(17)18/h8-9,11H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyTXWBBJXLIFAFRZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.25
Rot. Bonds4

About 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 22445916) has the molecular formula C16H23N3O4S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID22445916
Molecular FormulaC16H23N3O4S2
Molecular Weight385.51 g/mol
Exact Mass385.11
IUPAC Name4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H23N3O4S2/c1-10-8-13(24(21)11-6-4-3-5-7-11)14(25(2,22)23)9-12(10)15(20)19-16(17)18/h8-9,11H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyTXWBBJXLIFAFRZ-UHFFFAOYSA-N
XLogP1.25
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 22445916) is 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(S(=O)C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is TXWBBJXLIFAFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S2/c1-10-8-13(24(21)11-6-4-3-5-7-11)14(25(2,22)23)9-12(10)15(20)19-16(17)18/h8-9,11H,3-7H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 385.51 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 22445916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).