4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H32IN5O3S — CID 111873376

IUPAC4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C22H31N5O3S.HI/c1-6-23-22(24-15-17-11-13-18(14-12-17)21(28)26(2)3)25-16-19-9-7-8-10-20(19)31(29,30)27(4)5;/h7-14H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyODNBVRYNJKYRHO-UHFFFAOYSA-N
MW573.50 g/mol
LogP2.51
Rot. Bonds8

About 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873376) has the molecular formula C22H32IN5O3S and a molecular weight of 573.50 g/mol. Its IUPAC name is 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111873376
Molecular FormulaC22H32IN5O3S
Molecular Weight573.50 g/mol
Exact Mass573.13
IUPAC Name4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1S(=O)(=O)N(C)C.I
InChIInChI=1S/C22H31N5O3S.HI/c1-6-23-22(24-15-17-11-13-18(14-12-17)21(28)26(2)3)25-16-19-9-7-8-10-20(19)31(29,30)27(4)5;/h7-14H,6,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyODNBVRYNJKYRHO-UHFFFAOYSA-N
XLogP2.51
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.50
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874508
4-[[[ethylamino-[[2-(methoxymethyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111874509
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876367
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111846887
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
4-[[[ethylamino-[(2-prop-2-enoxyphenyl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111555832
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359949
4-[[[ethylamino-[[4-(methylsulfamoyl)phenyl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873698
4-[[[[(2,5-dimethylfuran-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111580568
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
4-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110938837

Frequently Asked Questions

What is the IUPAC name of 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873376) is 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1ccccc1S(=O)(=O)N(C)C.I.
What is the InChIKey of 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is ODNBVRYNJKYRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S.HI/c1-6-23-22(24-15-17-11-13-18(14-12-17)21(28)26(2)3)25-16-19-9-7-8-10-20(19)31(29,30)27(4)5;/h7-14H,6,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?
4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 573.50 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[[[2-(dimethylsulfamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).