N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide

C15H20N6O3S — CID 18930076

IUPACN-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide
SMILESCc1cc(N(C)c2nccn2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N6O3S/c1-9-7-11(21(3)15-18-5-6-20(15)2)12(25(4,23)24)8-10(9)13(22)19-14(16)17/h5-8H,1-4H3,(H4,16,17,19,22)
InChIKeyROXUAFHHFOOJBF-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.31
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide

N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide (PubChem CID 18930076) has the molecular formula C15H20N6O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide
PubChem CID18930076
Molecular FormulaC15H20N6O3S
Molecular Weight364.43 g/mol
Exact Mass364.13
IUPAC NameN-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide
SMILESCc1cc(N(C)c2nccn2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H20N6O3S/c1-9-7-11(21(3)15-18-5-6-20(15)2)12(25(4,23)24)8-10(9)13(22)19-14(16)17/h5-8H,1-4H3,(H4,16,17,19,22)
InChIKeyROXUAFHHFOOJBF-UHFFFAOYSA-N
XLogP0.31
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide (CID 18930076) is N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide is Cc1cc(N(C)c2nccn2C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide?
The InChIKey is ROXUAFHHFOOJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3S/c1-9-7-11(21(3)15-18-5-6-20(15)2)12(25(4,23)24)8-10(9)13(22)19-14(16)17/h5-8H,1-4H3,(H4,16,17,19,22).
What are the key properties of N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide?
N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide has a molecular weight of 364.43 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-4-[methyl-(1-methylimidazol-2-yl)amino]-5-methylsulfonylbenzamide is sourced from PubChem (CID 18930076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).