4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide

C26H23N3O3S2 — CID 28635441

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C26H23N3O3S2/c1-19-5-13-23(14-6-19)33-18-20-7-9-21(10-8-20)26(30)28-22-11-15-24(16-12-22)34(31,32)29-25-4-2-3-17-27-25/h2-17H,18H2,1H3,(H,27,29)(H,28,30)
InChIKeyQTUYJDXQSXHAGM-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.74
Rot. Bonds8

About 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide

4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide (PubChem CID 28635441) has the molecular formula C26H23N3O3S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
PubChem CID28635441
Molecular FormulaC26H23N3O3S2
Molecular Weight489.62 g/mol
Exact Mass489.12
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C26H23N3O3S2/c1-19-5-13-23(14-6-19)33-18-20-7-9-21(10-8-20)26(30)28-22-11-15-24(16-12-22)34(31,32)29-25-4-2-3-17-27-25/h2-17H,18H2,1H3,(H,27,29)(H,28,30)
InChIKeyQTUYJDXQSXHAGM-UHFFFAOYSA-N
XLogP5.74
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126415995
2-(4-methylphenyl)sulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 19204350
4-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 53257044
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414840
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3918197
3,4-dimethyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078179
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28567614
4-(piperidin-1-ylsulfonylmethyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 43909304
4-methyl-N-[4-(pyridin-2-ylamino)sulfanylphenyl]benzamide
CID 145039707
2-phenylsulfanyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 21232687
3,4-dichloro-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 1078174
4-(methanesulfonamido)-3-methyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 30396142

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide (CID 28635441) is 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide is Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
The InChIKey is QTUYJDXQSXHAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-19-5-13-23(14-6-19)33-18-20-7-9-21(10-8-20)26(30)28-22-11-15-24(16-12-22)34(31,32)29-25-4-2-3-17-27-25/h2-17H,18H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide?
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide has a molecular weight of 489.62 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide is sourced from PubChem (CID 28635441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).