N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide

C18H14ClF6NO3S2 — CID 2819361

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF6NO3S2/c19-13-1-3-15(4-2-13)31(28,29)6-5-30-10-16(27)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9H,5-6,10H2,(H,26,27)
InChIKeyIXPRRNYYXPTKFI-UHFFFAOYSA-N
MW505.89 g/mol
LogP5.52
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide (PubChem CID 2819361) has the molecular formula C18H14ClF6NO3S2 and a molecular weight of 505.89 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
PubChem CID2819361
Molecular FormulaC18H14ClF6NO3S2
Molecular Weight505.89 g/mol
Exact Mass505.00
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14ClF6NO3S2/c19-13-1-3-15(4-2-13)31(28,29)6-5-30-10-16(27)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9H,5-6,10H2,(H,26,27)
InChIKeyIXPRRNYYXPTKFI-UHFFFAOYSA-N
XLogP5.52
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.89
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-2-(phenylsulfonyl)acetamide
CID 892315
(Z)-2-(4-chlorophenyl)sulfonyl-3-methylsulfanyl-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 2819140
2-(4-chlorophenylsulfonyl)-2-methyl-N-(3-(trifluoromethyl)phenyl)propanamide
CID 44569507
2-(4-chlorophenylsulfonyl)-2-methyl-N-(4-(trifluoromethyl)phenyl)propanamide
CID 44569508
N-(3-chlorophenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 716758
2-[(4-chlorophenyl)thio]-N-(4-{[(2,5-dimethylphenyl)amino]sulfonyl}phenyl)acetamide
CID 1276097
2-[(4-chlorophenyl)thio]-N-(4-{[(2,4-dimethylphenyl)amino]sulfonyl}phenyl)acetamide
CID 1312948
N-(2-chlorophenyl)-2-{[3-(trifluoromethyl)phenyl]sulfonyl}acetamide
CID 1488185
2-[(4-chlorophenyl)thio]-N-[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]propanamide
CID 2910654
3-[(4-chlorophenyl)sulfonyl]-N-(4-ethylphenyl)propanamide
CID 3423814
N-(2-chlorophenyl)-2-{[3-(trifluoromethyl)phenyl]sulfinyl}acetamide
CID 4441219
2-{[5-(4-Chlorobenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-[3-(trifluoromethyl)phenyl]acetamide
CID 15988161

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide (CID 2819361) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide is O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide?
The InChIKey is IXPRRNYYXPTKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF6NO3S2/c19-13-1-3-15(4-2-13)31(28,29)6-5-30-10-16(27)26-14-8-11(17(20,21)22)7-12(9-14)18(23,24)25/h1-4,7-9H,5-6,10H2,(H,26,27).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide has a molecular weight of 505.89 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide is sourced from PubChem (CID 2819361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).