N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide

C10H13N3O3S — CID 19096138

IUPACN-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C10H13N3O3S/c1-6-3-4-7(9(14)13-10(11)12)5-8(6)17(2,15)16/h3-5H,1-2H3,(H4,11,12,13,14)
InChIKeyLHXXNXYVTIIVIY-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.19
Rot. Bonds2

About N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide (PubChem CID 19096138) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
PubChem CID19096138
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC NameN-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
SMILESCc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIInChI=1S/C10H13N3O3S/c1-6-3-4-7(9(14)13-10(11)12)5-8(6)17(2,15)16/h3-5H,1-2H3,(H4,11,12,13,14)
InChIKeyLHXXNXYVTIIVIY-UHFFFAOYSA-N
XLogP-0.19
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.19
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-methyl-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide (CID 19096138) is N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide is Cc1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide?
The InChIKey is LHXXNXYVTIIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6-3-4-7(9(14)13-10(11)12)5-8(6)17(2,15)16/h3-5H,1-2H3,(H4,11,12,13,14).
What are the key properties of N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide has a molecular weight of 255.30 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide is sourced from PubChem (CID 19096138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).