4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide

C28H24N4O3S — CID 70670862

IUPAC4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
SMILES[H]/N=C(\N)c1cccc(Oc2cc(NC(C)=O)ccc2C(=O)Nc2ccc(-c3ccccc3S)cc2)c1
InChIInChI=1S/C28H24N4O3S/c1-17(33)31-21-13-14-24(25(16-21)35-22-6-4-5-19(15-22)27(29)30)28(34)32-20-11-9-18(10-12-20)23-7-2-3-8-26(23)36/h2-16,36H,1H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyKJOHIQAHZRDCAI-UHFFFAOYSA-N
MW496.59 g/mol
LogP5.93
Rot. Bonds7

About 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide

4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide (PubChem CID 70670862) has the molecular formula C28H24N4O3S and a molecular weight of 496.59 g/mol. Its IUPAC name is 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide.

Molecular Properties

Compound Name4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
PubChem CID70670862
Molecular FormulaC28H24N4O3S
Molecular Weight496.59 g/mol
Exact Mass496.16
IUPAC Name4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide
SMILES[H]/N=C(\N)c1cccc(Oc2cc(NC(C)=O)ccc2C(=O)Nc2ccc(-c3ccccc3S)cc2)c1
InChIInChI=1S/C28H24N4O3S/c1-17(33)31-21-13-14-24(25(16-21)35-22-6-4-5-19(15-22)27(29)30)28(34)32-20-11-9-18(10-12-20)23-7-2-3-8-26(23)36/h2-16,36H,1H3,(H3,29,30)(H,31,33)(H,32,34)
InChIKeyKJOHIQAHZRDCAI-UHFFFAOYSA-N
XLogP5.93
TPSA117.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 55.93
H-Bond Donors ≤ 55
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-carbamimidoylphenoxy)-4-(methanesulfonamido)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 20747446
2-(3-carbamimidoylphenoxy)-4-(dimethylamino)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 18727571
2-(3-carbamimidoylphenoxy)-5-chloro-N-[4-(2-sulfamoylphenyl)phenyl]benzamide
CID 22596395
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-sulfanylphenyl)phenyl]-5-nitrosobenzamide
CID 88883188
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
N-(3-carbamimidoylphenyl)-4-[[4-(2-sulfanylphenyl)benzoyl]amino]-2,3-dihydrothiophene-5-carboxamide
CID 70670944
N-(4-acetamidophenyl)-3-phenoxybenzamide
CID 2483771
2-[3-(aminomethyl)phenoxy]-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]benzamide;2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]benzamide;3-[2-[2-oxo-2-[4-(2-sulfamoylphenyl)phenyl]ethyl]phenoxy]benzenecarboximidamide
CID 157373895
N-(3-acetamidophenyl)-2-phenoxybenzamide
CID 3402859
2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfamoylphenyl)phenyl]heptanamide
CID 10228454
N-(3-carbamimidoylphenyl)-2-[(2-ethoxybenzoyl)amino]benzamide
CID 90010840
2-[4-acetyloxy-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 139928723

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide?
The IUPAC name of 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide (CID 70670862) is 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide.
What is the SMILES notation for 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide?
The canonical SMILES for 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide is [H]/N=C(\N)c1cccc(Oc2cc(NC(C)=O)ccc2C(=O)Nc2ccc(-c3ccccc3S)cc2)c1.
What is the InChIKey of 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide?
The InChIKey is KJOHIQAHZRDCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S/c1-17(33)31-21-13-14-24(25(16-21)35-22-6-4-5-19(15-22)27(29)30)28(34)32-20-11-9-18(10-12-20)23-7-2-3-8-26(23)36/h2-16,36H,1H3,(H3,29,30)(H,31,33)(H,32,34).
What are the key properties of 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide?
4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide has a molecular weight of 496.59 g/mol, XLogP of 5.93, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-2-(3-carbamimidoylphenoxy)-N-[4-(2-sulfanylphenyl)phenyl]benzamide is sourced from PubChem (CID 70670862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).