4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

C28H23F3N2O3S2 — CID 3918197

IUPAC4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O3S2/c1-19-5-13-25(14-6-19)37-18-20-7-9-21(10-8-20)27(34)32-23-11-15-26(16-12-23)38(35,36)33-24-4-2-3-22(17-24)28(29,30)31/h2-17,33H,18H2,1H3,(H,32,34)
InChIKeyHUSXWHGIZPFJNB-UHFFFAOYSA-N
MW556.63 g/mol
LogP7.36
Rot. Bonds8

About 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide

4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (PubChem CID 3918197) has the molecular formula C28H23F3N2O3S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
PubChem CID3918197
Molecular FormulaC28H23F3N2O3S2
Molecular Weight556.63 g/mol
Exact Mass556.11
IUPAC Name4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
SMILESCc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)cc1
InChIInChI=1S/C28H23F3N2O3S2/c1-19-5-13-25(14-6-19)37-18-20-7-9-21(10-8-20)27(34)32-23-11-15-26(16-12-23)38(35,36)33-24-4-2-3-22(17-24)28(29,30)31/h2-17,33H,18H2,1H3,(H,32,34)
InChIKeyHUSXWHGIZPFJNB-UHFFFAOYSA-N
XLogP7.36
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126414840
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 126415995
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzamide
CID 28635441
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28567614
3-[[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 58937165
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 94864423
4-[[(3S)-3-methylpiperidin-1-yl]methyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 94864424
N-propyl-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 26823127
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 3918199
N-(4-methylphenyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 2687815
4-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 3547100

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The IUPAC name of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide (CID 3918197) is 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The canonical SMILES for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is Cc1ccc(SCc2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
The InChIKey is HUSXWHGIZPFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O3S2/c1-19-5-13-25(14-6-19)37-18-20-7-9-21(10-8-20)27(34)32-23-11-15-26(16-12-23)38(35,36)33-24-4-2-3-22(17-24)28(29,30)31/h2-17,33H,18H2,1H3,(H,32,34).
What are the key properties of 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide?
4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide has a molecular weight of 556.63 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfanylmethyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 3918197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).