4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate

C21H23F3NO3S- — CID 58176166

IUPAC4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate
SMILESCC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO3S/c1-13(2)12-19(14(3)26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29(27)28/h4-11,13,19-20,25H,12H2,1-3H3,(H,27,28)/p-1/t19-,20-/m0/s1
InChIKeyADDACPHVJKGSJW-PMACEKPBSA-M
MW426.48 g/mol
LogP4.79
Rot. Bonds8

About 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate

4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate (PubChem CID 58176166) has the molecular formula C21H23F3NO3S- and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate.

Molecular Properties

Compound Name4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate
PubChem CID58176166
Molecular FormulaC21H23F3NO3S-
Molecular Weight426.48 g/mol
Exact Mass426.14
IUPAC Name4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate
SMILESCC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(=O)[O-])cc2)cc1)C(F)(F)F
InChIInChI=1S/C21H24F3NO3S/c1-13(2)12-19(14(3)26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29(27)28/h4-11,13,19-20,25H,12H2,1-3H3,(H,27,28)/p-1/t19-,20-/m0/s1
InChIKeyADDACPHVJKGSJW-PMACEKPBSA-M
XLogP4.79
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate?
The IUPAC name of 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate (CID 58176166) is 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate.
What is the SMILES notation for 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate?
The canonical SMILES for 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate is CC(=O)[C@H](CC(C)C)N[C@@H](c1ccc(-c2ccc(S(=O)[O-])cc2)cc1)C(F)(F)F.
What is the InChIKey of 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate?
The InChIKey is ADDACPHVJKGSJW-PMACEKPBSA-M. The full InChI is InChI=1S/C21H24F3NO3S/c1-13(2)12-19(14(3)26)25-20(21(22,23)24)17-6-4-15(5-7-17)16-8-10-18(11-9-16)29(27)28/h4-11,13,19-20,25H,12H2,1-3H3,(H,27,28)/p-1/t19-,20-/m0/s1.
What are the key properties of 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate?
4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate has a molecular weight of 426.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2,2,2-trifluoro-1-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]ethyl]phenyl]benzenesulfinate is sourced from PubChem (CID 58176166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).