ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate

C24H27ClF3NO6S — CID 25029594

IUPACethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)N[C@](C)(CCCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC
InChIInChI=1S/C24H27ClF3NO6S/c1-4-34-21(30)23(3,29-22(31)35-5-2)13-7-8-16-11-12-19(15-20(16)25)36(32,33)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyPTTLRLQOCMLCFB-HSZRJFAPSA-N
MW550.00 g/mol
LogP5.58
Rot. Bonds10

About ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate

ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate (PubChem CID 25029594) has the molecular formula C24H27ClF3NO6S and a molecular weight of 550.00 g/mol. Its IUPAC name is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
PubChem CID25029594
Molecular FormulaC24H27ClF3NO6S
Molecular Weight550.00 g/mol
Exact Mass549.12
IUPAC Nameethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
SMILESCCOC(=O)N[C@](C)(CCCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC
InChIInChI=1S/C24H27ClF3NO6S/c1-4-34-21(30)23(3,29-22(31)35-5-2)13-7-8-16-11-12-19(15-20(16)25)36(32,33)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-/m1/s1
InChIKeyPTTLRLQOCMLCFB-HSZRJFAPSA-N
XLogP5.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.00
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[(2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-1-hydroxy-2-methylpentan-2-yl]carbamate
CID 25029834
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate
CID 25029593
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356
ethyl 2-methyl-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propanoate
CID 59447369
ethyl 2-[2-chloro-4-(trifluoromethyl)phenyl]acetate
CID 146013675
ethyl 2-[N-(3,4-dichlorophenyl)sulfonyl-3-(trifluoromethyl)anilino]acetate
CID 50893211
ethyl 4-[4-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]ethyl]phenyl]butanoate
CID 23037560
ethyl 3-[3-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 43174233
ethyl 2-[3-(trifluoromethyl)phenyl]sulfonylbutanoate
CID 64662891
ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]-2-methylpropanoate
CID 59614786
2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 140639015

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The IUPAC name of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate (CID 25029594) is ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate.
What is the SMILES notation for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The canonical SMILES for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate is CCOC(=O)N[C@](C)(CCCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1Cl)C(=O)OCC.
What is the InChIKey of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
The InChIKey is PTTLRLQOCMLCFB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H27ClF3NO6S/c1-4-34-21(30)23(3,29-22(31)35-5-2)13-7-8-16-11-12-19(15-20(16)25)36(32,33)18-10-6-9-17(14-18)24(26,27)28/h6,9-12,14-15H,4-5,7-8,13H2,1-3H3,(H,29,31)/t23-/m1/s1.
What are the key properties of ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate?
ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate has a molecular weight of 550.00 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-(ethoxycarbonylamino)-2-methylpentanoate is sourced from PubChem (CID 25029594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).