N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

C20H24Cl2N6O6S2 — CID 18788836

IUPACN-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCC(NS(=O)(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C20H22N6O6S2.2ClH/c1-12(16-10-23-11-24-16)26-34(30,31)15-6-4-14(5-7-15)32-17-8-3-13(19(27)25-20(21)22)9-18(17)33(2,28)29;;/h3-12,26H,1-2H3,(H,23,24)(H4,21,22,25,27);2*1H
InChIKeyAAHKHNRZTSVWTR-UHFFFAOYSA-N
MW579.49 g/mol
LogP1.90
Rot. Bonds8

About N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 18788836) has the molecular formula C20H24Cl2N6O6S2 and a molecular weight of 579.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
PubChem CID18788836
Molecular FormulaC20H24Cl2N6O6S2
Molecular Weight579.49 g/mol
Exact Mass578.06
IUPAC NameN-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCC(NS(=O)(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1)c1cnc[nH]1.Cl.Cl
InChIInChI=1S/C20H22N6O6S2.2ClH/c1-12(16-10-23-11-24-16)26-34(30,31)15-6-4-14(5-7-15)32-17-8-3-13(19(27)25-20(21)22)9-18(17)33(2,28)29;;/h3-12,26H,1-2H3,(H,23,24)(H4,21,22,25,27);2*1H
InChIKeyAAHKHNRZTSVWTR-UHFFFAOYSA-N
XLogP1.90
TPSA199.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 51.90
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (CID 18788836) is N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is CC(NS(=O)(=O)c1ccc(Oc2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1)c1cnc[nH]1.Cl.Cl.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is AAHKHNRZTSVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S2.2ClH/c1-12(16-10-23-11-24-16)26-34(30,31)15-6-4-14(5-7-15)32-17-8-3-13(19(27)25-20(21)22)9-18(17)33(2,28)29;;/h3-12,26H,1-2H3,(H,23,24)(H4,21,22,25,27);2*1H.
What are the key properties of N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 579.49 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 18788836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).