N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide

C14H14N4O4S — CID 19360317

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cccnc1
InChIInChI=1S/C14H14N4O4S/c1-23(20,21)12-7-9(13(19)18-14(15)16)4-5-11(12)22-10-3-2-6-17-8-10/h2-8H,1H3,(H4,15,16,18,19)
InChIKeyYLQQXDGYYBJFKG-UHFFFAOYSA-N
MW334.36 g/mol
LogP0.69
Rot. Bonds4

About N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide (PubChem CID 19360317) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide
PubChem CID19360317
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cccnc1
InChIInChI=1S/C14H14N4O4S/c1-23(20,21)12-7-9(13(19)18-14(15)16)4-5-11(12)22-10-3-2-6-17-8-10/h2-8H,1H3,(H4,15,16,18,19)
InChIKeyYLQQXDGYYBJFKG-UHFFFAOYSA-N
XLogP0.69
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 50.69
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)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide (CID 19360317) is N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cccnc1.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The InChIKey is YLQQXDGYYBJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-23(20,21)12-7-9(13(19)18-14(15)16)4-5-11(12)22-10-3-2-6-17-8-10/h2-8H,1H3,(H4,15,16,18,19).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide has a molecular weight of 334.36 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-4-pyridin-3-yloxybenzamide is sourced from PubChem (CID 19360317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).