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

C10H12ClN3O3S — CID 10517570

IUPAC4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H12ClN3O3S/c1-5-3-7(11)8(18(2,16)17)4-6(5)9(15)14-10(12)13/h3-4H,1-2H3,(H4,12,13,14,15)
InChIKeyXJOYGWNOFSHSAG-UHFFFAOYSA-N
MW289.74 g/mol
LogP0.47
Rot. Bonds2

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

4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10517570) has the molecular formula C10H12ClN3O3S and a molecular weight of 289.74 g/mol. Its IUPAC name is 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10517570
Molecular FormulaC10H12ClN3O3S
Molecular Weight289.74 g/mol
Exact Mass289.03
IUPAC Name4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C10H12ClN3O3S/c1-5-3-7(11)8(18(2,16)17)4-6(5)9(15)14-10(12)13/h3-4H,1-2H3,(H4,12,13,14,15)
InChIKeyXJOYGWNOFSHSAG-UHFFFAOYSA-N
XLogP0.47
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 50.47
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-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10517570) is 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is XJOYGWNOFSHSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3S/c1-5-3-7(11)8(18(2,16)17)4-6(5)9(15)14-10(12)13/h3-4H,1-2H3,(H4,12,13,14,15).
What are the key properties of 4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 289.74 g/mol, XLogP of 0.47, 2 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-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10517570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).