N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide

C14H14N4O5S — CID 19360290

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1c[nH]ccc1=O
InChIInChI=1S/C14H14N4O5S/c1-24(21,22)12-6-8(13(20)18-14(15)16)2-3-10(12)23-11-7-17-5-4-9(11)19/h2-7H,1H3,(H,17,19)(H4,15,16,18,20)
InChIKeyMWSOIBIKKFNFHM-UHFFFAOYSA-N
MW350.36 g/mol
LogP-0.02
Rot. Bonds4

About N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide (PubChem CID 19360290) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
PubChem CID19360290
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1c[nH]ccc1=O
InChIInChI=1S/C14H14N4O5S/c1-24(21,22)12-6-8(13(20)18-14(15)16)2-3-10(12)23-11-7-17-5-4-9(11)19/h2-7H,1H3,(H,17,19)(H4,15,16,18,20)
InChIKeyMWSOIBIKKFNFHM-UHFFFAOYSA-N
XLogP-0.02
TPSA157.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
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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Related Compounds

methyl 3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzoate
CID 19360296
4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyrrolidin-2-ylpropan-2-yl)-2-sulfamoylphenoxy]benzamide
CID 57047278
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
CID 67588450
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19688208

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide (CID 19360290) is N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1c[nH]ccc1=O.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide?
The InChIKey is MWSOIBIKKFNFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-24(21,22)12-6-8(13(20)18-14(15)16)2-3-10(12)23-11-7-17-5-4-9(11)19/h2-7H,1H3,(H,17,19)(H4,15,16,18,20).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide has a molecular weight of 350.36 g/mol, XLogP of -0.02, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide is sourced from PubChem (CID 19360290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).