3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

C28H28N4O3S — CID 26140138

IUPAC3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H28N4O3S/c1-20-10-11-23(21(2)13-20)19-30-26-14-24(28(33)31-18-22-7-6-12-29-17-22)15-27(16-26)36(34,35)32-25-8-4-3-5-9-25/h3-17,30,32H,18-19H2,1-2H3,(H,31,33)
InChIKeyAUMSYZUIVFFMGO-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.04
Rot. Bonds9

About 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 26140138) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID26140138
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESCc1ccc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)c(C)c1
InChIInChI=1S/C28H28N4O3S/c1-20-10-11-23(21(2)13-20)19-30-26-14-24(28(33)31-18-22-7-6-12-29-17-22)15-27(16-26)36(34,35)32-25-8-4-3-5-9-25/h3-17,30,32H,18-19H2,1-2H3,(H,31,33)
InChIKeyAUMSYZUIVFFMGO-UHFFFAOYSA-N
XLogP5.04
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-5-[(4-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 25181605
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410
3-[(2-methylphenyl)methylsulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 109064543
2-[(2,5-dimethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 29238976
3-methyl-N-[4-(pyridin-3-ylmethylamino)phenyl]benzenesulfonamide
CID 112983095
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
4-methyl-3-[(2-methylphenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 3559507
3-[(2,4-dimethylphenyl)methylamino]-5-(methylsulfamoyl)-N-(3-methylsulfanylphenyl)benzamide
CID 26140203
N-benzyl-4-methyl-3-(phenylsulfamoyl)benzamide
CID 126384888
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide (CID 26140138) is 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide is Cc1ccc(CNc2cc(C(=O)NCc3cccnc3)cc(S(=O)(=O)Nc3ccccc3)c2)c(C)c1.
What is the InChIKey of 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is AUMSYZUIVFFMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-20-10-11-23(21(2)13-20)19-30-26-14-24(28(33)31-18-22-7-6-12-29-17-22)15-27(16-26)36(34,35)32-25-8-4-3-5-9-25/h3-17,30,32H,18-19H2,1-2H3,(H,31,33).
What are the key properties of 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide?
3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 500.62 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethylphenyl)methylamino]-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 26140138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).