2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid

C22H23N5O3S — CID 10003202

IUPAC2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/C(=N/N/C(N)=N/c2ccccc2)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C22H23N5O3S/c1-27(2)19-14-13-17(15-20(19)31(28,29)30)21(16-9-5-3-6-10-16)25-26-22(23)24-18-11-7-4-8-12-18/h3-15H,1-2H3,(H3,23,24,26)(H,28,29,30)/b25-21+
InChIKeyPLZGYFBRGDIHLZ-NJNXFGOHSA-N
MW437.53 g/mol
LogP2.99
Rot. Bonds6

About 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid

2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid (PubChem CID 10003202) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid
PubChem CID10003202
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid
SMILESCN(C)c1ccc(/C(=N/N/C(N)=N/c2ccccc2)c2ccccc2)cc1S(=O)(=O)O
InChIInChI=1S/C22H23N5O3S/c1-27(2)19-14-13-17(15-20(19)31(28,29)30)21(16-9-5-3-6-10-16)25-26-22(23)24-18-11-7-4-8-12-18/h3-15H,1-2H3,(H3,23,24,26)(H,28,29,30)/b25-21+
InChIKeyPLZGYFBRGDIHLZ-NJNXFGOHSA-N
XLogP2.99
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-2-phenylguanidine
CID 10043892
2-phenyl-1-[(E)-1-phenylethylideneamino]guanidine
CID 13451380
[[(3,4-dichlorophenyl)-phenylmethylidene]amino]urea
CID 3249905
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
N-[(Z)-[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-4-hydroxybenzamide
CID 5438344
N-(benzhydrylideneamino)methanesulfonamide
CID 22613527
N-[N'-[3-(dimethylamino)phenyl]carbamimidoyl]benzamide
CID 142011428
carbanide;N,1-diphenyl-1-phenylmethanimine;iridium;methanesulfonic acid
CID 162497302
4-[[(4-chlorophenyl)-phenylmethylidene]amino]-N,N-dimethylaniline
CID 56850221
N'-[[phenyl(pyridin-4-yl)methylidene]amino]oxamide
CID 4192624
N-[[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-3,5-dinitrobenzamide
CID 3090062
1-(4-chlorophenyl)-N,1-diphenylmethanimine
CID 2803926

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid?
The IUPAC name of 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid (CID 10003202) is 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid.
What is the SMILES notation for 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid?
The canonical SMILES for 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid is CN(C)c1ccc(/C(=N/N/C(N)=N/c2ccccc2)c2ccccc2)cc1S(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid?
The InChIKey is PLZGYFBRGDIHLZ-NJNXFGOHSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-27(2)19-14-13-17(15-20(19)31(28,29)30)21(16-9-5-3-6-10-16)25-26-22(23)24-18-11-7-4-8-12-18/h3-15H,1-2H3,(H3,23,24,26)(H,28,29,30)/b25-21+.
What are the key properties of 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid?
2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid has a molecular weight of 437.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-5-[(E)-C-phenyl-N-[(N'-phenylcarbamimidoyl)amino]carbonimidoyl]benzenesulfonic acid is sourced from PubChem (CID 10003202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).