ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate

C24H30F3NO4S — CID 4171326

IUPACethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30F3NO4S/c1-5-32-22(29)7-6-16-28(17-18-8-10-20(11-9-18)24(25,26)27)33(30,31)21-14-12-19(13-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3
InChIKeyOBOTXGZXNHMJFB-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.54
Rot. Bonds9

About ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate

ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (PubChem CID 4171326) has the molecular formula C24H30F3NO4S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
PubChem CID4171326
Molecular FormulaC24H30F3NO4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Nameethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate
SMILESCCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H30F3NO4S/c1-5-32-22(29)7-6-16-28(17-18-8-10-20(11-9-18)24(25,26)27)33(30,31)21-14-12-19(13-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3
InChIKeyOBOTXGZXNHMJFB-UHFFFAOYSA-N
XLogP5.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The IUPAC name of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate (CID 4171326) is ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The canonical SMILES for ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is CCOC(=O)CCCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
The InChIKey is OBOTXGZXNHMJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3NO4S/c1-5-32-22(29)7-6-16-28(17-18-8-10-20(11-9-18)24(25,26)27)33(30,31)21-14-12-19(13-15-21)23(2,3)4/h8-15H,5-7,16-17H2,1-4H3.
What are the key properties of ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate?
ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate has a molecular weight of 485.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-tert-butylphenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]butanoate is sourced from PubChem (CID 4171326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).