sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate

C19H17F3NNaO5S2 — CID 23701599

IUPACsodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
SMILESCC(=O)SCC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H18F3NO5S2.Na/c1-12(24)29-11-14(10-13-2-4-15(5-3-13)19(20,21)22)18(25)23-16-6-8-17(9-7-16)30(26,27)28;/h2-9,14H,10-11H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1
InChIKeyMYSZYLYCYGMBTH-UHFFFAOYSA-M
MW483.47 g/mol
LogP0.69
Rot. Bonds7

About sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate

sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate (PubChem CID 23701599) has the molecular formula C19H17F3NNaO5S2 and a molecular weight of 483.47 g/mol. Its IUPAC name is sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
PubChem CID23701599
Molecular FormulaC19H17F3NNaO5S2
Molecular Weight483.47 g/mol
Exact Mass483.04
IUPAC Namesodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate
SMILESCC(=O)SCC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C19H18F3NO5S2.Na/c1-12(24)29-11-14(10-13-2-4-15(5-3-13)19(20,21)22)18(25)23-16-6-8-17(9-7-16)30(26,27)28;/h2-9,14H,10-11H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1
InChIKeyMYSZYLYCYGMBTH-UHFFFAOYSA-M
XLogP0.69
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
sodium 4-[[2-[(4-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 23701624
4-[[2-[(4-methoxyphenyl)methyl]-3-sulfanylpropanoyl]amino]benzenesulfonate
CID 91928788
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(4-sulfamoylphenyl)propanoate
CID 46812038
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
N-[2-(4-acetamidophenyl)ethyl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 167926376
(2S)-2-propan-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 95665678
(2S)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 40896299
(2R)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685800
(2S)-2-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 94685798

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate?
The IUPAC name of sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate (CID 23701599) is sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate.
What is the SMILES notation for sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate?
The canonical SMILES for sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate is CC(=O)SCC(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate?
The InChIKey is MYSZYLYCYGMBTH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H18F3NO5S2.Na/c1-12(24)29-11-14(10-13-2-4-15(5-3-13)19(20,21)22)18(25)23-16-6-8-17(9-7-16)30(26,27)28;/h2-9,14H,10-11H2,1H3,(H,23,25)(H,26,27,28);/q;+1/p-1.
What are the key properties of sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate?
sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate has a molecular weight of 483.47 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]benzenesulfonate is sourced from PubChem (CID 23701599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).