(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C26H34F3N3O4S2 — CID 123207909

IUPAC(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3O4S2/c1-3-20-18-36-15-14-30(20)16-22-17-31(38(34,35)24-7-5-4-6-23(24)37)12-13-32(22)21-10-8-19(9-11-21)25(2,33)26(27,28)29/h4-11,20,22,33,37H,3,12-18H2,1-2H3/t20-,22-,25+/m0/s1
InChIKeyUQBJVPRYQYJLSQ-UWDQQESISA-N
MW573.70 g/mol
LogP3.74
Rot. Bonds7

About (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123207909) has the molecular formula C26H34F3N3O4S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123207909
Molecular FormulaC26H34F3N3O4S2
Molecular Weight573.70 g/mol
Exact Mass573.19
IUPAC Name(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C26H34F3N3O4S2/c1-3-20-18-36-15-14-30(20)16-22-17-31(38(34,35)24-7-5-4-6-23(24)37)12-13-32(22)21-10-8-19(9-11-21)25(2,33)26(27,28)29/h4-11,20,22,33,37H,3,12-18H2,1-2H3/t20-,22-,25+/m0/s1
InChIKeyUQBJVPRYQYJLSQ-UWDQQESISA-N
XLogP3.74
TPSA73.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123207909) is (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UQBJVPRYQYJLSQ-UWDQQESISA-N. The full InChI is InChI=1S/C26H34F3N3O4S2/c1-3-20-18-36-15-14-30(20)16-22-17-31(38(34,35)24-7-5-4-6-23(24)37)12-13-32(22)21-10-8-19(9-11-21)25(2,33)26(27,28)29/h4-11,20,22,33,37H,3,12-18H2,1-2H3/t20-,22-,25+/m0/s1.
What are the key properties of (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 573.70 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2S)-2-[[(3S)-3-ethylmorpholin-4-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123207909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).