2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

C22H18ClF3N2O3S2 — CID 28589500

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18ClF3N2O3S2/c23-17-5-1-3-15(11-17)13-32-14-21(29)27-18-7-9-20(10-8-18)33(30,31)28-19-6-2-4-16(12-19)22(24,25)26/h1-12,28H,13-14H2,(H,27,29)
InChIKeyMBXUEZZHGLHWOM-UHFFFAOYSA-N
MW514.98 g/mol
LogP6.03
Rot. Bonds8

About 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide

2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (PubChem CID 28589500) has the molecular formula C22H18ClF3N2O3S2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
PubChem CID28589500
Molecular FormulaC22H18ClF3N2O3S2
Molecular Weight514.98 g/mol
Exact Mass514.04
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
SMILESO=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H18ClF3N2O3S2/c23-17-5-1-3-15(11-17)13-32-14-21(29)27-18-7-9-20(10-8-18)33(30,31)28-19-6-2-4-16(12-19)22(24,25)26/h1-12,28H,13-14H2,(H,27,29)
InChIKeyMBXUEZZHGLHWOM-UHFFFAOYSA-N
XLogP6.03
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 9219362
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]acetamide
CID 38016983
3-phenyl-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]propanamide
CID 1304359
2-(2,4-dichlorophenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43881529
N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 1069109
2-(9H-fluoren-9-ylsulfanyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43881579
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
2-[(2,4-dichlorophenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 94848227
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859
2-[(3-chlorophenyl)methylsulfanyl]-N-pyridin-4-ylacetamide
CID 27700031
2-[(3-bromophenyl)methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 47003826
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 55865488

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide (CID 28589500) is 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is O=C(CSCc1cccc(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
The InChIKey is MBXUEZZHGLHWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S2/c23-17-5-1-3-15(11-17)13-32-14-21(29)27-18-7-9-20(10-8-18)33(30,31)28-19-6-2-4-16(12-19)22(24,25)26/h1-12,28H,13-14H2,(H,27,29).
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide?
2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide has a molecular weight of 514.98 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 28589500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).