N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide

C16H17N3O3S2 — CID 10618723

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide
SMILESCc1cc(Sc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H17N3O3S2/c1-10-8-13(23-11-6-4-3-5-7-11)14(24(2,21)22)9-12(10)15(20)19-16(17)18/h3-9H,1-2H3,(H4,17,18,19,20)
InChIKeyDFCLZQSMYJCUSR-UHFFFAOYSA-N
MW363.46 g/mol
LogP1.96
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide (PubChem CID 10618723) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide
PubChem CID10618723
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide
SMILESCc1cc(Sc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H17N3O3S2/c1-10-8-13(23-11-6-4-3-5-7-11)14(24(2,21)22)9-12(10)15(20)19-16(17)18/h3-9H,1-2H3,(H4,17,18,19,20)
InChIKeyDFCLZQSMYJCUSR-UHFFFAOYSA-N
XLogP1.96
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.96
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'}

Analyze N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide (CID 10618723) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide is Cc1cc(Sc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide?
The InChIKey is DFCLZQSMYJCUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-10-8-13(23-11-6-4-3-5-7-11)14(24(2,21)22)9-12(10)15(20)19-16(17)18/h3-9H,1-2H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide has a molecular weight of 363.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-phenylsulfanylbenzamide is sourced from PubChem (CID 10618723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).