2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate

C17H21F3N2O5S — CID 166098905

IUPAC2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
SMILESC=C(CC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(=O)OCCNS(C)(=O)=O
InChIInChI=1S/C17H21F3N2O5S/c1-11(16(24)27-9-8-21-28(3,25)26)10-15(23)22-12(2)13-4-6-14(7-5-13)17(18,19)20/h4-7,12,21H,1,8-10H2,2-3H3,(H,22,23)/t12-/m0/s1
InChIKeyOPRYLSNLKICSHH-LBPRGKRZSA-N
MW422.43 g/mol
LogP1.92
Rot. Bonds9

About 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate

2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate (PubChem CID 166098905) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate.

Molecular Properties

Compound Name2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
PubChem CID166098905
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate
SMILESC=C(CC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(=O)OCCNS(C)(=O)=O
InChIInChI=1S/C17H21F3N2O5S/c1-11(16(24)27-9-8-21-28(3,25)26)10-15(23)22-12(2)13-4-6-14(7-5-13)17(18,19)20/h4-7,12,21H,1,8-10H2,2-3H3,(H,22,23)/t12-/m0/s1
InChIKeyOPRYLSNLKICSHH-LBPRGKRZSA-N
XLogP1.92
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate with MolForge

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Related Compounds

2-(methylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 43711973
3-bromo-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 113385199
3-(methanesulfonamido)-N-[(1S)-1-pyridin-4-ylethyl]propanamide
CID 94149516
5-amino-4-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 82013742
4-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 51965439
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
3-amino-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 37354088
3-amino-3-phenyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 119949428
3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
tert-butyl 2-diethoxyphosphoryl-3-methyl-4-oxo-4-[1-[4-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 174214416
N-[2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]methanesulfonamide
CID 60909343
(2S)-2-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]butanamide
CID 79024381

Frequently Asked Questions

What is the IUPAC name of 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?
The IUPAC name of 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate (CID 166098905) is 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate.
What is the SMILES notation for 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?
The canonical SMILES for 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate is C=C(CC(=O)N[C@@H](C)c1ccc(C(F)(F)F)cc1)C(=O)OCCNS(C)(=O)=O.
What is the InChIKey of 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?
The InChIKey is OPRYLSNLKICSHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-11(16(24)27-9-8-21-28(3,25)26)10-15(23)22-12(2)13-4-6-14(7-5-13)17(18,19)20/h4-7,12,21H,1,8-10H2,2-3H3,(H,22,23)/t12-/m0/s1.
What are the key properties of 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate?
2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate has a molecular weight of 422.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methanesulfonamido)ethyl 2-methylidene-4-oxo-4-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]butanoate is sourced from PubChem (CID 166098905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).