3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide

C23H24N4O3S — CID 20976650

IUPAC3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S/c24-23(25)19-11-13-20(14-12-19)26-22(28)15-21(18-9-5-2-6-10-18)27-31(29,30)16-17-7-3-1-4-8-17/h1-14,21,27H,15-16H2,(H3,24,25)(H,26,28)
InChIKeyJLDKBBWAMXFQEJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.16
Rot. Bonds9

About 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide

3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide (PubChem CID 20976650) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
PubChem CID20976650
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CC(NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H24N4O3S/c24-23(25)19-11-13-20(14-12-19)26-22(28)15-21(18-9-5-2-6-10-18)27-31(29,30)16-17-7-3-1-4-8-17/h1-14,21,27H,15-16H2,(H3,24,25)(H,26,28)
InChIKeyJLDKBBWAMXFQEJ-UHFFFAOYSA-N
XLogP3.16
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[(2S)-2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]-4-carbamimidoylbenzamide
CID 66752758
(2S)-2-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 57134661
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
N-(4-carbamimidoylphenyl)-4-phenyl-3-(5-phenyl-1H-imidazol-2-yl)butanamide
CID 66674454
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
2-[4-[[(2R)-1-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]sulfamoylmethyl]phenyl]acetic acid
CID 58834153
2-[[2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]-4-phenylbutanamide
CID 72946951
2-(benzylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-5-phenylpentanamide
CID 24953669
(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-2-[(1-hydroxypyridin-1-ium-4-yl)methylsulfonylamino]-4-phenylbutanamide
CID 58834149
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191

Frequently Asked Questions

What is the IUPAC name of 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide?
The IUPAC name of 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide (CID 20976650) is 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide.
What is the SMILES notation for 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide?
The canonical SMILES for 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc(NC(=O)CC(NS(=O)(=O)Cc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide?
The InChIKey is JLDKBBWAMXFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c24-23(25)19-11-13-20(14-12-19)26-22(28)15-21(18-9-5-2-6-10-18)27-31(29,30)16-17-7-3-1-4-8-17/h1-14,21,27H,15-16H2,(H3,24,25)(H,26,28).
What are the key properties of 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide?
3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide has a molecular weight of 436.54 g/mol, XLogP of 3.16, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylsulfonylamino)-N-(4-carbamimidoylphenyl)-3-phenylpropanamide is sourced from PubChem (CID 20976650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).