N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide

C21H24N6O6S2 — CID 57007153

IUPACN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O
InChIInChI=1S/C21H24N6O6S2/c1-34(29,30)18-12-15(20(28)26-21(22)23)5-7-16(18)33-17-6-4-14(11-19(17)35(24,31)32)3-2-9-27-10-8-25-13-27/h4-8,10-13H,2-3,9H2,1H3,(H2,24,31,32)(H4,22,23,26,28)
InChIKeyVIYHUZIFZOPLHF-UHFFFAOYSA-N
MW520.59 g/mol
LogP0.77
Rot. Bonds9

About N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide (PubChem CID 57007153) has the molecular formula C21H24N6O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
PubChem CID57007153
Molecular FormulaC21H24N6O6S2
Molecular Weight520.59 g/mol
Exact Mass520.12
IUPAC NameN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O
InChIInChI=1S/C21H24N6O6S2/c1-34(29,30)18-12-15(20(28)26-21(22)23)5-7-16(18)33-17-6-4-14(11-19(17)35(24,31)32)3-2-9-27-10-8-25-13-27/h4-8,10-13H,2-3,9H2,1H3,(H2,24,31,32)(H4,22,23,26,28)
InChIKeyVIYHUZIFZOPLHF-UHFFFAOYSA-N
XLogP0.77
TPSA202.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide (CID 57007153) is N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O.
What is the InChIKey of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
The InChIKey is VIYHUZIFZOPLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S2/c1-34(29,30)18-12-15(20(28)26-21(22)23)5-7-16(18)33-17-6-4-14(11-19(17)35(24,31)32)3-2-9-27-10-8-25-13-27/h4-8,10-13H,2-3,9H2,1H3,(H2,24,31,32)(H4,22,23,26,28).
What are the key properties of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide has a molecular weight of 520.59 g/mol, XLogP of 0.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 57007153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).