N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H26IN5O3S — CID 111872802

IUPACN,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C19H25N5O3S.HI/c1-21-19(23-13-15-5-4-6-17(11-15)28(20,26)27)22-12-14-7-9-16(10-8-14)18(25)24(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H
InChIKeyZPABAKIUNAEXHN-UHFFFAOYSA-N
MW531.42 g/mol
LogP1.52
Rot. Bonds6

About N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111872802) has the molecular formula C19H26IN5O3S and a molecular weight of 531.42 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111872802
Molecular FormulaC19H26IN5O3S
Molecular Weight531.42 g/mol
Exact Mass531.08
IUPAC NameN,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C19H25N5O3S.HI/c1-21-19(23-13-15-5-4-6-17(11-15)28(20,26)27)22-12-14-7-9-16(10-8-14)18(25)24(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H
InChIKeyZPABAKIUNAEXHN-UHFFFAOYSA-N
XLogP1.52
TPSA116.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
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'}

Analyze N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[N-ethyl-N'-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875099
3-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111874013
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
2-methyl-1-[(3-methylphenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111899600
N,N-dimethyl-4-[[[N'-methyl-N-[(3-nitrophenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111874990
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383745
4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111875269
N,N-dimethyl-4-[[[N'-methyl-N-(naphthalen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide
CID 111874361
N,N-dimethyl-4-[[[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872780
4-[[[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874378
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111872802) is N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is ZPABAKIUNAEXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S.HI/c1-21-19(23-13-15-5-4-6-17(11-15)28(20,26)27)22-12-14-7-9-16(10-8-14)18(25)24(2)3;/h4-11H,12-13H2,1-3H3,(H2,20,26,27)(H2,21,22,23);1H.
What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 531.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111872802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).