N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide

C20H22N6O6S2 — CID 56994169

IUPACN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCc2cnc[nH]2)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N6O6S2/c1-33(28,29)17-9-13(19(27)26-20(21)22)4-7-15(17)32-16-6-3-12(8-18(16)34(23,30)31)2-5-14-10-24-11-25-14/h3-4,6-11H,2,5H2,1H3,(H,24,25)(H2,23,30,31)(H4,21,22,26,27)
InChIKeyYYQHHYPJPHIWOA-UHFFFAOYSA-N
MW506.57 g/mol
LogP0.45
Rot. Bonds8

About N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide (PubChem CID 56994169) has the molecular formula C20H22N6O6S2 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
PubChem CID56994169
Molecular FormulaC20H22N6O6S2
Molecular Weight506.57 g/mol
Exact Mass506.10
IUPAC NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCc2cnc[nH]2)cc1S(N)(=O)=O
InChIInChI=1S/C20H22N6O6S2/c1-33(28,29)17-9-13(19(27)26-20(21)22)4-7-15(17)32-16-6-3-12(8-18(16)34(23,30)31)2-5-14-10-24-11-25-14/h3-4,6-11H,2,5H2,1H3,(H,24,25)(H2,23,30,31)(H4,21,22,26,27)
InChIKeyYYQHHYPJPHIWOA-UHFFFAOYSA-N
XLogP0.45
TPSA213.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 50.45
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-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide (CID 56994169) is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCc2cnc[nH]2)cc1S(N)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The InChIKey is YYQHHYPJPHIWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6S2/c1-33(28,29)17-9-13(19(27)26-20(21)22)4-7-15(17)32-16-6-3-12(8-18(16)34(23,30)31)2-5-14-10-24-11-25-14/h3-4,6-11H,2,5H2,1H3,(H,24,25)(H2,23,30,31)(H4,21,22,26,27).
What are the key properties of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide has a molecular weight of 506.57 g/mol, XLogP of 0.45, 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-[2-(1H-imidazol-5-yl)ethyl]-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 56994169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).