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

C16H16ClN3O3S — CID 10666547

IUPAC4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16ClN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyXNMRXVMNWXYZFZ-UHFFFAOYSA-N
MW365.84 g/mol
LogP2.13
Rot. Bonds3

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

4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10666547) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10666547
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16ClN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyXNMRXVMNWXYZFZ-UHFFFAOYSA-N
XLogP2.13
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 52.13
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-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10666547) is 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(-c2ccc(Cl)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is XNMRXVMNWXYZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-9-7-13(10-3-5-11(17)6-4-10)14(24(2,22)23)8-12(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 365.84 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10666547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).