1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

C21H26F3N3O3S2 — CID 123679992

IUPAC1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCNC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S2/c1-20(28,21(22,23)24)15-7-9-16(10-8-15)27-12-11-26(14-17(27)13-25-2)32(29,30)19-6-4-3-5-18(19)31/h3-10,17,25,28,31H,11-14H2,1-2H3/t17-,20?/m0/s1
InChIKeyXDZCOQYRUHKSKM-DIMJTDRSSA-N
MW489.59 g/mol
LogP2.84
Rot. Bonds6

About 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (PubChem CID 123679992) has the molecular formula C21H26F3N3O3S2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
PubChem CID123679992
Molecular FormulaC21H26F3N3O3S2
Molecular Weight489.59 g/mol
Exact Mass489.14
IUPAC Name1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
SMILESCNC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3S2/c1-20(28,21(22,23)24)15-7-9-16(10-8-15)27-12-11-26(14-17(27)13-25-2)32(29,30)19-6-4-3-5-18(19)31/h3-10,17,25,28,31H,11-14H2,1-2H3/t17-,20?/m0/s1
InChIKeyXDZCOQYRUHKSKM-DIMJTDRSSA-N
XLogP2.84
TPSA72.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.84
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 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol (CID 123679992) is 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is CNC[C@H]1CN(S(=O)(=O)c2ccccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
The InChIKey is XDZCOQYRUHKSKM-DIMJTDRSSA-N. The full InChI is InChI=1S/C21H26F3N3O3S2/c1-20(28,21(22,23)24)15-7-9-16(10-8-15)27-12-11-26(14-17(27)13-25-2)32(29,30)19-6-4-3-5-18(19)31/h3-10,17,25,28,31H,11-14H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol has a molecular weight of 489.59 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol is sourced from PubChem (CID 123679992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).