3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide

C25H30N4O3S — CID 70091395

IUPAC3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(CCOC)CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H30N4O3S/c1-18(17-29(14-15-32-2)22-7-5-6-21(16-22)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)33(28,30)31/h3-13,16,18H,14-15,17H2,1-2H3,(H3,26,27)(H2,28,30,31)
InChIKeyIVMFWNAYWGUPLY-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.54
Rot. Bonds10

About 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide

3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide (PubChem CID 70091395) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
PubChem CID70091395
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(CCOC)CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C25H30N4O3S/c1-18(17-29(14-15-32-2)22-7-5-6-21(16-22)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)33(28,30)31/h3-13,16,18H,14-15,17H2,1-2H3,(H3,26,27)(H2,28,30,31)
InChIKeyIVMFWNAYWGUPLY-UHFFFAOYSA-N
XLogP3.54
TPSA122.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.54
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'}

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Related Compounds

methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
CID 175240904
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
CID 142029949
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
3-[[(3R,3aR,6S,6aR)-3-[4-(2-sulfamoylphenyl)phenoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]benzenecarboximidamide
CID 11431907
1-(diethylamino)ethyl N-[3-[[2-oxo-2-[4-(2-sulfamoylphenyl)anilino]ethyl]-propylamino]benzenecarboximidoyl]carbamate
CID 173236557
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610

Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide?
The IUPAC name of 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide (CID 70091395) is 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(CCOC)CC(C)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide?
The InChIKey is IVMFWNAYWGUPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-18(17-29(14-15-32-2)22-7-5-6-21(16-22)25(26)27)19-10-12-20(13-11-19)23-8-3-4-9-24(23)33(28,30)31/h3-13,16,18H,14-15,17H2,1-2H3,(H3,26,27)(H2,28,30,31).
What are the key properties of 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide?
3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide has a molecular weight of 466.61 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 70091395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).