3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide

C23H26N6O4S — CID 175240904

IUPAC3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(NCCOC)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C23H26N6O4S/c1-33-14-13-27-29(19-6-4-5-18(15-19)22(24)25)28-23(30)17-11-9-16(10-12-17)20-7-2-3-8-21(20)34(26,31)32/h2-12,15,27H,13-14H2,1H3,(H3,24,25)(H,28,30)(H2,26,31,32)
InChIKeyHPYGLWUMYKCMEH-UHFFFAOYSA-N
MW482.57 g/mol
LogP1.59
Rot. Bonds10

About 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide

3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide (PubChem CID 175240904) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
PubChem CID175240904
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(NCCOC)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIInChI=1S/C23H26N6O4S/c1-33-14-13-27-29(19-6-4-5-18(15-19)22(24)25)28-23(30)17-11-9-16(10-12-17)20-7-2-3-8-21(20)34(26,31)32/h2-12,15,27H,13-14H2,1H3,(H3,24,25)(H,28,30)(H2,26,31,32)
InChIKeyHPYGLWUMYKCMEH-UHFFFAOYSA-N
XLogP1.59
TPSA163.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methoxyethyl-[2-[4-(2-sulfamoylphenyl)phenyl]propyl]amino]benzenecarboximidamide
CID 70091395
methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
CID 11754992
[4-(2-sulfamoylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 142098690
3-(3-carbamimidoylphenyl)-5-(2-methoxyethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4H-1,2-oxazole-5-carboxamide
CID 10697320
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
(4S,5S)-3-(3-carbamimidoylphenyl)-5-(methoxymethyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 10029239
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-(3-carbamimidoyl-N-methylanilino)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-2-phenylacetamide
CID 142029949
(E)-N-[2-bromo-4-(2-sulfamoylphenyl)phenyl]-3-(3-carbamimidoylphenyl)-2-fluoropent-2-enamide
CID 142012304
3-[2-methoxy-4-[4-(2-sulfamoylphenyl)phenyl]pentyl]benzenecarboximidamide
CID 173233435
2-(4-carbamimidoylphenoxy)-N-[3-(2-sulfamoylphenyl)phenyl]acetamide
CID 10295922
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide?
The IUPAC name of 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide (CID 175240904) is 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide.
What is the SMILES notation for 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide?
The canonical SMILES for 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(NCCOC)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.
What is the InChIKey of 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide?
The InChIKey is HPYGLWUMYKCMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-33-14-13-27-29(19-6-4-5-18(15-19)22(24)25)28-23(30)17-11-9-16(10-12-17)20-7-2-3-8-21(20)34(26,31)32/h2-12,15,27H,13-14H2,1H3,(H3,24,25)(H,28,30)(H2,26,31,32).
What are the key properties of 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide?
3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide has a molecular weight of 482.57 g/mol, XLogP of 1.59, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyethylamino)-[[4-(2-sulfamoylphenyl)benzoyl]amino]amino]benzenecarboximidamide is sourced from PubChem (CID 175240904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).