N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide

C20H18N4O4S — CID 15295008

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-29(26,27)18-12-15(19(25)24-20(21)22)4-7-17(18)28-16-5-2-13(3-6-16)14-8-10-23-11-9-14/h2-12H,1H3,(H4,21,22,24,25)
InChIKeyMOZGBYCJHDJFFJ-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.36
Rot. Bonds5

About N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide (PubChem CID 15295008) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide
PubChem CID15295008
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(-c2ccncc2)cc1
InChIInChI=1S/C20H18N4O4S/c1-29(26,27)18-12-15(19(25)24-20(21)22)4-7-17(18)28-16-5-2-13(3-6-16)14-8-10-23-11-9-14/h2-12H,1H3,(H4,21,22,24,25)
InChIKeyMOZGBYCJHDJFFJ-UHFFFAOYSA-N
XLogP2.36
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.36
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-(4-pyridin-4-ylphenoxy)benzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide (CID 15295008) is N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(-c2ccncc2)cc1.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide?
The InChIKey is MOZGBYCJHDJFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-29(26,27)18-12-15(19(25)24-20(21)22)4-7-17(18)28-16-5-2-13(3-6-16)14-8-10-23-11-9-14/h2-12H,1H3,(H4,21,22,24,25).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-(4-pyridin-4-ylphenoxy)benzamide has a molecular weight of 410.46 g/mol, XLogP of 2.36, 5 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-(4-pyridin-4-ylphenoxy)benzamide is sourced from PubChem (CID 15295008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).