N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

C16H18N4O4S — CID 10498867

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCCc1cc(-n2ccc(=O)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O4S/c1-3-10-8-13(20-6-4-11(21)5-7-20)14(25(2,23)24)9-12(10)15(22)19-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,19,22)
InChIKeyDAQFIYQQCCJXGQ-UHFFFAOYSA-N
MW362.41 g/mol
LogP0.22
Rot. Bonds4

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (PubChem CID 10498867) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
PubChem CID10498867
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide
SMILESCCc1cc(-n2ccc(=O)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O4S/c1-3-10-8-13(20-6-4-11(21)5-7-20)14(25(2,23)24)9-12(10)15(22)19-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,19,22)
InChIKeyDAQFIYQQCCJXGQ-UHFFFAOYSA-N
XLogP0.22
TPSA137.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 50.22
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)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide (CID 10498867) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is CCc1cc(-n2ccc(=O)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
The InChIKey is DAQFIYQQCCJXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-3-10-8-13(20-6-4-11(21)5-7-20)14(25(2,23)24)9-12(10)15(22)19-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,19,22).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide has a molecular weight of 362.41 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(4-oxo-1-pyridinyl)benzamide is sourced from PubChem (CID 10498867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).