N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide

C21H24N6O6S2 — CID 67588450

IUPACN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H24N6O6S2/c1-34(29,30)19-13-15(20(28)26-21(22)23)3-8-18(19)33-16-4-6-17(7-5-16)35(31,32)25-9-2-11-27-12-10-24-14-27/h3-8,10,12-14,25H,2,9,11H2,1H3,(H4,22,23,26,28)
InChIKeySJIYWEPGSAXAJZ-UHFFFAOYSA-N
MW520.59 g/mol
LogP0.86
Rot. Bonds10

About N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide (PubChem CID 67588450) 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-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
PubChem CID67588450
Molecular FormulaC21H24N6O6S2
Molecular Weight520.59 g/mol
Exact Mass520.12
IUPAC NameN-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1
InChIInChI=1S/C21H24N6O6S2/c1-34(29,30)19-13-15(20(28)26-21(22)23)3-8-18(19)33-16-4-6-17(7-5-16)35(31,32)25-9-2-11-27-12-10-24-14-27/h3-8,10,12-14,25H,2,9,11H2,1H3,(H4,22,23,26,28)
InChIKeySJIYWEPGSAXAJZ-UHFFFAOYSA-N
XLogP0.86
TPSA188.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
4-hydrazinyl-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 43455140
4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
CID 54045486
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
N-(diaminomethylidene)-4-[4-[2-(4,5-dihydro-1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788835
N-[2-ethoxy-5-(3-imidazol-1-ylpropylsulfamoyl)phenyl]acetamide
CID 6491904
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
CID 59191347
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
N-(diaminomethylidene)-3-methylsulfonyl-4-[(4-oxo-1H-pyridin-3-yl)oxy]benzamide
CID 19360290
4-amino-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324479

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide (CID 67588450) is N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide?
The InChIKey is SJIYWEPGSAXAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O6S2/c1-34(29,30)19-13-15(20(28)26-21(22)23)3-8-18(19)33-16-4-6-17(7-5-16)35(31,32)25-9-2-11-27-12-10-24-14-27/h3-8,10,12-14,25H,2,9,11H2,1H3,(H4,22,23,26,28).
What are the key properties of N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-[4-(3-imidazol-1-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide has a molecular weight of 520.59 g/mol, XLogP of 0.86, 10 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-ylpropylsulfamoyl)phenoxy]-3-methylsulfonylbenzamide is sourced from PubChem (CID 67588450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).