2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide

C27H28ClF3N2O5S — CID 43895056

IUPAC2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H28ClF3N2O5S/c1-4-37-24-13-8-19(14-25(24)38-5-2)16-32-26(34)17-33(39(35,36)21-10-6-18(3)7-11-21)20-9-12-23(28)22(15-20)27(29,30)31/h6-15H,4-5,16-17H2,1-3H3,(H,32,34)
InChIKeyMCEGUFYLQLEFHE-UHFFFAOYSA-N
MW585.04 g/mol
LogP5.98
Rot. Bonds11

About 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide (PubChem CID 43895056) has the molecular formula C27H28ClF3N2O5S and a molecular weight of 585.04 g/mol. Its IUPAC name is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
PubChem CID43895056
Molecular FormulaC27H28ClF3N2O5S
Molecular Weight585.04 g/mol
Exact Mass584.14
IUPAC Name2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide
SMILESCCOc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OCC
InChIInChI=1S/C27H28ClF3N2O5S/c1-4-37-24-13-8-19(14-25(24)38-5-2)16-32-26(34)17-33(39(35,36)21-10-6-18(3)7-11-21)20-9-12-23(28)22(15-20)27(29,30)31/h6-15H,4-5,16-17H2,1-3H3,(H,32,34)
InChIKeyMCEGUFYLQLEFHE-UHFFFAOYSA-N
XLogP5.98
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.04
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(2-ethoxyphenyl)methyl]acetamide
CID 99943384
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30212684
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 126276142
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 43895058
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46767575
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(2-ethoxyphenyl)acetamide
CID 43891721
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(1R)-1-(4-ethoxyphenyl)ethyl]acetamide
CID 94862649
N-[(3,4-diethoxyphenyl)methyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 30249333
2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 30306922
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 51344971
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51344242
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 100563252

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide (CID 43895056) is 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide is CCOc1ccc(CNC(=O)CN(c2ccc(Cl)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C)cc2)cc1OCC.
What is the InChIKey of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
The InChIKey is MCEGUFYLQLEFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O5S/c1-4-37-24-13-8-19(14-25(24)38-5-2)16-32-26(34)17-33(39(35,36)21-10-6-18(3)7-11-21)20-9-12-23(28)22(15-20)27(29,30)31/h6-15H,4-5,16-17H2,1-3H3,(H,32,34).
What are the key properties of 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide?
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide has a molecular weight of 585.04 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[(3,4-diethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 43895056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).