N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide

C22H20N4O5S2 — CID 67588461

IUPACN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-33(29,30)19-12-15(21(28)26-22(23)24)7-10-18(19)31-16-8-5-14(6-9-16)17(27)13-32-20-4-2-3-11-25-20/h2-12H,13H2,1H3,(H4,23,24,26,28)
InChIKeyMIUQCXCTOPHKJL-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.67
Rot. Bonds8

About N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide

N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide (PubChem CID 67588461) has the molecular formula C22H20N4O5S2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
PubChem CID67588461
Molecular FormulaC22H20N4O5S2
Molecular Weight484.56 g/mol
Exact Mass484.09
IUPAC NameN-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ccccn2)cc1
InChIInChI=1S/C22H20N4O5S2/c1-33(29,30)19-12-15(21(28)26-22(23)24)7-10-18(19)31-16-8-5-14(6-9-16)17(27)13-32-20-4-2-3-11-25-20/h2-12H,13H2,1H3,(H4,23,24,26,28)
InChIKeyMIUQCXCTOPHKJL-UHFFFAOYSA-N
XLogP2.67
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(4-acetylphenoxy)-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 15228000
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 18788818
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
4-[4-[2-(1H-imidazol-2-ylsulfanyl)acetyl]phenoxy]-3-methylsulfonylbenzoic acid
CID 57029198
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 70266490
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
CID 21467691
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
(3-methylsulfonyl-4-quinolin-6-yloxyphenyl)methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 19360561

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide?
The IUPAC name of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide (CID 67588461) is N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide?
The canonical SMILES for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=O)CSc2ccccn2)cc1.
What is the InChIKey of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide?
The InChIKey is MIUQCXCTOPHKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2/c1-33(29,30)19-12-15(21(28)26-22(23)24)7-10-18(19)31-16-8-5-14(6-9-16)17(27)13-32-20-4-2-3-11-25-20/h2-12H,13H2,1H3,(H4,23,24,26,28).
What are the key properties of N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide?
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide has a molecular weight of 484.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide is sourced from PubChem (CID 67588461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).