N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide

C13H15N5O3S — CID 10782013

IUPACN-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-n2ccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H15N5O3S/c1-8-5-10(18-4-3-16-7-18)11(22(2,20)21)6-9(8)12(19)17-13(14)15/h3-7H,1-2H3,(H4,14,15,17,19)
InChIKeyHVLUYRUZFKMONV-UHFFFAOYSA-N
MW321.36 g/mol
LogP-0.00
Rot. Bonds3

About N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide

N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide (PubChem CID 10782013) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide
PubChem CID10782013
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC NameN-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(-n2ccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C13H15N5O3S/c1-8-5-10(18-4-3-16-7-18)11(22(2,20)21)6-9(8)12(19)17-13(14)15/h3-7H,1-2H3,(H4,14,15,17,19)
InChIKeyHVLUYRUZFKMONV-UHFFFAOYSA-N
XLogP-0.00
TPSA133.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide (CID 10782013) is N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide is Cc1cc(-n2ccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is HVLUYRUZFKMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-5-10(18-4-3-16-7-18)11(22(2,20)21)6-9(8)12(19)17-13(14)15/h3-7H,1-2H3,(H4,14,15,17,19).
What are the key properties of N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 321.36 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-imidazol-1-yl-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 10782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).