3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide

C28H26N4O4S — CID 169008501

IUPAC3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
SMILESCc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)c1N
InChIInChI=1S/C28H26N4O4S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)37(35,36)32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyIXKIZXOGYDPREN-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.81
Rot. Bonds8

About 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide

3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide (PubChem CID 169008501) has the molecular formula C28H26N4O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
PubChem CID169008501
Molecular FormulaC28H26N4O4S
Molecular Weight514.61 g/mol
Exact Mass514.17
IUPAC Name3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
SMILESCc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)c1N
InChIInChI=1S/C28H26N4O4S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)37(35,36)32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34)
InChIKeyIXKIZXOGYDPREN-UHFFFAOYSA-N
XLogP4.81
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(2-amino-6-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 169008517
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-(4-anilinosulfanylphenyl)benzamide
CID 162520949
3-acetamido-N-[4-[(4-iodophenyl)sulfamoyl]phenyl]benzamide
CID 2114640
3-(benzenesulfonamido)-N-(3-chloro-4-methylphenyl)benzamide
CID 9412716
3-bromo-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 2210829
3-(benzenesulfonamido)-N-(2-methylphenyl)benzamide
CID 9341944
2-(2-chlorophenyl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 18159807
2-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 1333349
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-3-(propan-2-ylcarbamoylamino)benzamide
CID 55649936
3-(propanoylamino)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 6493247
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 126415351
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide?
The IUPAC name of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide (CID 169008501) is 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide is Cc1cccc(CC(=O)Nc2cccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3)c2)c1N.
What is the InChIKey of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide?
The InChIKey is IXKIZXOGYDPREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4S/c1-19-7-5-8-20(27(19)29)18-26(33)30-24-12-6-9-21(17-24)28(34)31-22-13-15-25(16-14-22)37(35,36)32-23-10-3-2-4-11-23/h2-17,32H,18,29H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide?
3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide has a molecular weight of 514.61 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-amino-3-methylphenyl)acetyl]amino]-N-[4-(phenylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 169008501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).