N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide

C16H18N4O4S — CID 10642392

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O4S/c1-3-10-7-13(24-11-5-4-6-19-9-11)14(25(2,22)23)8-12(10)15(21)20-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,20,21)
InChIKeyBXBPOTISXYKUDO-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.25
Rot. Bonds5

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (PubChem CID 10642392) 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-pyridin-3-yloxybenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
PubChem CID10642392
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C16H18N4O4S/c1-3-10-7-13(24-11-5-4-6-19-9-11)14(25(2,22)23)8-12(10)15(21)20-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,20,21)
InChIKeyBXBPOTISXYKUDO-UHFFFAOYSA-N
XLogP1.25
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.25
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-pyridin-3-yloxybenzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (CID 10642392) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide is CCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The InChIKey is BXBPOTISXYKUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-3-10-7-13(24-11-5-4-6-19-9-11)14(25(2,22)23)8-12(10)15(21)20-16(17)18/h4-9H,3H2,1-2H3,(H4,17,18,20,21).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide has a molecular weight of 362.41 g/mol, XLogP of 1.25, 5 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-pyridin-3-yloxybenzamide is sourced from PubChem (CID 10642392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).