ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate

C23H28F3NO4S — CID 4171325

IUPACethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H28F3NO4S/c1-4-31-22(28)6-5-15-27(16-18-7-11-20(12-8-18)23(24,25)26)32(29,30)21-13-9-19(10-14-21)17(2)3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyXNJTWQLPOGKQEC-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.36
Rot. Bonds10

About ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate

ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (PubChem CID 4171325) has the molecular formula C23H28F3NO4S and a molecular weight of 471.54 g/mol. Its IUPAC name is ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
PubChem CID4171325
Molecular FormulaC23H28F3NO4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Nameethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C23H28F3NO4S/c1-4-31-22(28)6-5-15-27(16-18-7-11-20(12-8-18)23(24,25)26)32(29,30)21-13-9-19(10-14-21)17(2)3/h7-14,17H,4-6,15-16H2,1-3H3
InChIKeyXNJTWQLPOGKQEC-UHFFFAOYSA-N
XLogP5.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The IUPAC name of ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (CID 4171325) is ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is CCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The InChIKey is XNJTWQLPOGKQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO4S/c1-4-31-22(28)6-5-15-27(16-18-7-11-20(12-8-18)23(24,25)26)32(29,30)21-13-9-19(10-14-21)17(2)3/h7-14,17H,4-6,15-16H2,1-3H3.
What are the key properties of ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate has a molecular weight of 471.54 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-propan-2-ylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is sourced from PubChem (CID 4171325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).