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

C11H14ClN3O3S — CID 10566392

IUPAC4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H14ClN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyPBZXNBOUKGUDDT-UHFFFAOYSA-N
MW303.77 g/mol
LogP0.72
Rot. Bonds3

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

4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (PubChem CID 10566392) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
PubChem CID10566392
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
SMILESCCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C11H14ClN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16)
InChIKeyPBZXNBOUKGUDDT-UHFFFAOYSA-N
XLogP0.72
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 50.72
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-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide (CID 10566392) is 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is CCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
The InChIKey is PBZXNBOUKGUDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-3-6-4-8(12)9(19(2,17)18)5-7(6)10(16)15-11(13)14/h4-5H,3H2,1-2H3,(H4,13,14,15,16).
What are the key properties of 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide?
4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide has a molecular weight of 303.77 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10566392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).