(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol

C20H23F3N2O4S2 — CID 123190033

IUPAC(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O4S2/c1-14-12-24(31(28,29)18-5-3-2-4-17(18)30)10-11-25(14)16-8-6-15(7-9-16)19(27,13-26)20(21,22)23/h2-9,14,26-27,30H,10-13H2,1H3/t14-,19-/m0/s1
InChIKeyUVQRKBVIRUSGHJ-LIRRHRJNSA-N
MW476.54 g/mol
LogP2.62
Rot. Bonds5

About (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol

(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (PubChem CID 123190033) has the molecular formula C20H23F3N2O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
PubChem CID123190033
Molecular FormulaC20H23F3N2O4S2
Molecular Weight476.54 g/mol
Exact Mass476.11
IUPAC Name(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](O)(CO)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O4S2/c1-14-12-24(31(28,29)18-5-3-2-4-17(18)30)10-11-25(14)16-8-6-15(7-9-16)19(27,13-26)20(21,22)23/h2-9,14,26-27,30H,10-13H2,1H3/t14-,19-/m0/s1
InChIKeyUVQRKBVIRUSGHJ-LIRRHRJNSA-N
XLogP2.62
TPSA81.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123776855
(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
CID 123740871
(2R)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123661267
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-(hydroxymethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123721550
1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123679992
N-methyl-N-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]methanesulfonamide
CID 123790089
2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123354875
2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
CID 123477174
2-[4-[(2S)-2-[[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123992308
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123727778
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123459864
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123690446

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The IUPAC name of (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (CID 123190033) is (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is C[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc([C@@](O)(CO)C(F)(F)F)cc1.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The InChIKey is UVQRKBVIRUSGHJ-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H23F3N2O4S2/c1-14-12-24(31(28,29)18-5-3-2-4-17(18)30)10-11-25(14)16-8-6-15(7-9-16)19(27,13-26)20(21,22)23/h2-9,14,26-27,30H,10-13H2,1H3/t14-,19-/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol has a molecular weight of 476.54 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 123190033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).