N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

C19H25Cl2N5O5S — CID 70266490

IUPACN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl.Cl
InChIInChI=1S/C19H23N5O5S.2ClH/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28;;/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26);2*1H
InChIKeyHIZCHXLJXCECQA-UHFFFAOYSA-N
MW506.41 g/mol
LogP1.64
Rot. Bonds7

About N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 70266490) has the molecular formula C19H25Cl2N5O5S and a molecular weight of 506.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
PubChem CID70266490
Molecular FormulaC19H25Cl2N5O5S
Molecular Weight506.41 g/mol
Exact Mass505.10
IUPAC NameN-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl.Cl
InChIInChI=1S/C19H23N5O5S.2ClH/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28;;/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26);2*1H
InChIKeyHIZCHXLJXCECQA-UHFFFAOYSA-N
XLogP1.64
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide
CID 57134459
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylperoxysulfanylbenzamide
CID 54512610
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
N-(diaminomethylidene)-3-methylsulfonyl-4-[4-(2-pyridin-2-ylsulfanylacetyl)phenoxy]benzamide
CID 67588461
4-[4-[2-(1H-benzimidazol-2-ylsulfanyl)-1-hydroxyethyl]phenoxy]-N-(diaminomethylidene)-3-methylsulfonylbenzamide;dihydrochloride
CID 18788818
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
N-(diaminomethylidene)-4-[4-(dimethylsulfamoyl)phenoxy]-2-methyl-5-methylsulfonylbenzamide
CID 18788907
N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
CID 22877127
N-(diaminomethylidene)-2-ethyl-4-(4-methoxyphenoxy)-5-methylsulfonylbenzamide
CID 21463728

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (CID 70266490) is N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is CN(C)CC(=O)Nc1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.Cl.Cl.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is HIZCHXLJXCECQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S.2ClH/c1-24(2)11-17(25)22-13-5-7-14(8-6-13)29-15-9-4-12(18(26)23-19(20)21)10-16(15)30(3,27)28;;/h4-10H,11H2,1-3H3,(H,22,25)(H4,20,21,23,26);2*1H.
What are the key properties of N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 506.41 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[[2-(dimethylamino)acetyl]amino]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 70266490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).