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

C19H21F3N2O4S2 — CID 123740871

IUPAC(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESO=S(=O)(c1ccccc1S)N1CCN(c2ccc([C@](O)(CO)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)18(26,13-25)14-5-7-15(8-6-14)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-16(17)29/h1-8,25-26,29H,9-13H2/t18-/m1/s1
InChIKeyLDXVBNVOQZSGDS-GOSISDBHSA-N
MW462.52 g/mol
LogP2.23
Rot. Bonds5

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

(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (PubChem CID 123740871) has the molecular formula C19H21F3N2O4S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
PubChem CID123740871
Molecular FormulaC19H21F3N2O4S2
Molecular Weight462.52 g/mol
Exact Mass462.09
IUPAC Name(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
SMILESO=S(=O)(c1ccccc1S)N1CCN(c2ccc([C@](O)(CO)C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H21F3N2O4S2/c20-19(21,22)18(26,13-25)14-5-7-15(8-6-14)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-16(17)29/h1-8,25-26,29H,9-13H2/t18-/m1/s1
InChIKeyLDXVBNVOQZSGDS-GOSISDBHSA-N
XLogP2.23
TPSA81.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The IUPAC name of (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol (CID 123740871) is (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is O=S(=O)(c1ccccc1S)N1CCN(c2ccc([C@](O)(CO)C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
The InChIKey is LDXVBNVOQZSGDS-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21F3N2O4S2/c20-19(21,22)18(26,13-25)14-5-7-15(8-6-14)23-9-11-24(12-10-23)30(27,28)17-4-2-1-3-16(17)29/h1-8,25-26,29H,9-13H2/t18-/m1/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol?
(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol has a molecular weight of 462.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol is sourced from PubChem (CID 123740871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).