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

C16H16ClN3O3S2 — CID 10810852

IUPAC4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Sc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16ClN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyCRTOQYSLMKNLKB-UHFFFAOYSA-N
MW397.91 g/mol
LogP2.62
Rot. Bonds4

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

4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10810852) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID10810852
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Name4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(Sc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H16ClN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21)
InChIKeyCRTOQYSLMKNLKB-UHFFFAOYSA-N
XLogP2.62
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 52.62
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-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 10810852) is 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(Sc2ccccc2Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is CRTOQYSLMKNLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-9-7-13(24-12-6-4-3-5-11(12)17)14(25(2,22)23)8-10(9)15(21)20-16(18)19/h3-8H,1-2H3,(H4,18,19,20,21).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 397.91 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10810852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).