4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide

C23H25N3O4S2 — CID 57236719

IUPAC4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(S)c2ccccc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-29-20-12-11-17(14-21(20)30-2)32(27,28)26-19-6-4-3-5-18(19)22(31)13-15-7-9-16(10-8-15)23(24)25/h3-12,14,22,26,31H,13H2,1-2H3,(H3,24,25)
InChIKeyFQDKTVRGAVIPSU-UHFFFAOYSA-N
MW471.60 g/mol
LogP4.00
Rot. Bonds9

About 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide

4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide (PubChem CID 57236719) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide
PubChem CID57236719
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC(S)c2ccccc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C23H25N3O4S2/c1-29-20-12-11-17(14-21(20)30-2)32(27,28)26-19-6-4-3-5-18(19)22(31)13-15-7-9-16(10-8-15)23(24)25/h3-12,14,22,26,31H,13H2,1-2H3,(H3,24,25)
InChIKeyFQDKTVRGAVIPSU-UHFFFAOYSA-N
XLogP4.00
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]benzamide
CID 15294861
N-(2-cyanophenyl)-3,4-dimethoxybenzenesulfonamide
CID 2824579
2-[(4-carbamimidoylphenyl)sulfonylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 71449633
3,4-dimethoxy-N-(2-propoxyphenyl)benzenesulfonamide
CID 4828136
N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-(naphthalen-2-ylsulfonylamino)acetamide
CID 4406
N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68566152
N-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 26594486
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
ethyl 3-[(3,4-dimethoxyphenyl)sulfonylamino]-4-(ethylamino)benzoate
CID 36619421
N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-4-(methylsulfanylmethyl)benzamide
CID 24635975
4-ethoxy-3-methoxy-N-[2-methoxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]benzamide
CID 24635979
N-[4-amino-5-[(E)-3-phenylprop-2-enimidoyl]-2-pyrrolidin-1-ylphenyl]-3,4-dimethoxybenzenesulfonamide
CID 89362695

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide (CID 57236719) is 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CC(S)c2ccccc2NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide?
The InChIKey is FQDKTVRGAVIPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-29-20-12-11-17(14-21(20)30-2)32(27,28)26-19-6-4-3-5-18(19)22(31)13-15-7-9-16(10-8-15)23(24)25/h3-12,14,22,26,31H,13H2,1-2H3,(H3,24,25).
What are the key properties of 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide?
4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide has a molecular weight of 471.60 g/mol, XLogP of 4.00, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(3,4-dimethoxyphenyl)sulfonylamino]phenyl]-2-sulfanylethyl]benzenecarboximidamide is sourced from PubChem (CID 57236719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).