N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide

C16H15Cl2N3O3S — CID 10810981

IUPACN-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2cc(Cl)cc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H15Cl2N3O3S/c1-8-3-13(9-4-10(17)6-11(18)5-9)14(25(2,23)24)7-12(8)15(22)21-16(19)20/h3-7H,1-2H3,(H4,19,20,21,22)
InChIKeyDJBPHIRQLPNCIK-UHFFFAOYSA-N
MW400.29 g/mol
LogP2.79
Rot. Bonds3

About N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10810981) has the molecular formula C16H15Cl2N3O3S and a molecular weight of 400.29 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10810981
Molecular FormulaC16H15Cl2N3O3S
Molecular Weight400.29 g/mol
Exact Mass399.02
IUPAC NameN-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-c2cc(Cl)cc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H15Cl2N3O3S/c1-8-3-13(9-4-10(17)6-11(18)5-9)14(25(2,23)24)7-12(8)15(22)21-16(19)20/h3-7H,1-2H3,(H4,19,20,21,22)
InChIKeyDJBPHIRQLPNCIK-UHFFFAOYSA-N
XLogP2.79
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.79
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 N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide (CID 10810981) is N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(-c2cc(Cl)cc(Cl)c2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is DJBPHIRQLPNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S/c1-8-3-13(9-4-10(17)6-11(18)5-9)14(25(2,23)24)7-12(8)15(22)21-16(19)20/h3-7H,1-2H3,(H4,19,20,21,22).
What are the key properties of N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 400.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(3,5-dichlorophenyl)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10810981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).