[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate

C22H18F4N2O5S — CID 72836913

IUPAC[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate
SMILESC#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O5S/c1-3-11-27-21(30)19(12-14-5-8-16(9-6-14)33-34(31,32)4-2)28-20(29)15-7-10-18(23)17(13-15)22(24,25)26/h1,4-10,13,19H,2,11-12H2,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyJXZQFRXISQUMLA-IBGZPJMESA-N
MW498.45 g/mol
LogP2.79
Rot. Bonds9

About [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate

[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate (PubChem CID 72836913) has the molecular formula C22H18F4N2O5S and a molecular weight of 498.45 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate.

Molecular Properties

Compound Name[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate
PubChem CID72836913
Molecular FormulaC22H18F4N2O5S
Molecular Weight498.45 g/mol
Exact Mass498.09
IUPAC Name[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate
SMILESC#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C22H18F4N2O5S/c1-3-11-27-21(30)19(12-14-5-8-16(9-6-14)33-34(31,32)4-2)28-20(29)15-7-10-18(23)17(13-15)22(24,25)26/h1,4-10,13,19H,2,11-12H2,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyJXZQFRXISQUMLA-IBGZPJMESA-N
XLogP2.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 171688977
N-[(1S)-1-[4-[(dimethylamino)methyl]phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58898003
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
(2S)-3-phenyl-2-(prop-2-ynoylamino)-N-prop-2-ynylpropanamide
CID 102416789
1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114961945
4-fluoro-N-(1-iodo-3-methylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 107859911
4-fluoro-N-hexan-3-yl-3-(trifluoromethyl)benzamide
CID 62045877
N-[(2S)-1-oxo-3-phenyl-1-(prop-2-ynylamino)propan-2-yl]furan-2-carboxamide
CID 30600892
4-chloro-N-[1-oxo-3-phenyl-1-(prop-2-enylamino)propan-2-yl]benzamide
CID 4882562
N-(1-anilino-1-oxo-3-phenylpropan-2-yl)-3-(tert-butylsulfamoyl)-4-fluorobenzamide
CID 146147261
3-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2-hydroxypropanoic acid
CID 66165014
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate?
The IUPAC name of [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate (CID 72836913) is [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate.
What is the SMILES notation for [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate?
The canonical SMILES for [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate is C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate?
The InChIKey is JXZQFRXISQUMLA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18F4N2O5S/c1-3-11-27-21(30)19(12-14-5-8-16(9-6-14)33-34(31,32)4-2)28-20(29)15-7-10-18(23)17(13-15)22(24,25)26/h1,4-10,13,19H,2,11-12H2,(H,27,30)(H,28,29)/t19-/m0/s1.
What are the key properties of [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate?
[4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate has a molecular weight of 498.45 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-3-oxo-3-(prop-2-ynylamino)propyl]phenyl] ethenesulfonate is sourced from PubChem (CID 72836913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).