(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C23H21Cl2F3N2O3S2 — CID 66582320

IUPAC(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2c2cc(Cl)ccc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3S2/c1-22(31,23(26,27)28)15-4-7-17(8-5-15)30-11-10-29(35(32,33)21-3-2-12-34-21)14-20(30)18-13-16(24)6-9-19(18)25/h2-9,12-13,20,31H,10-11,14H2,1H3/t20-,22+/m1/s1
InChIKeyUWRXVXWZYGQAJA-IRLDBZIGSA-N
MW565.47 g/mol
LogP6.08
Rot. Bonds5

About (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582320) has the molecular formula C23H21Cl2F3N2O3S2 and a molecular weight of 565.47 g/mol. Its IUPAC name is (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582320
Molecular FormulaC23H21Cl2F3N2O3S2
Molecular Weight565.47 g/mol
Exact Mass564.03
IUPAC Name(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2c2cc(Cl)ccc2Cl)cc1)C(F)(F)F
InChIInChI=1S/C23H21Cl2F3N2O3S2/c1-22(31,23(26,27)28)15-4-7-17(8-5-15)30-11-10-29(35(32,33)21-3-2-12-34-21)14-20(30)18-13-16(24)6-9-19(18)25/h2-9,12-13,20,31H,10-11,14H2,1H3/t20-,22+/m1/s1
InChIKeyUWRXVXWZYGQAJA-IRLDBZIGSA-N
XLogP6.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
2-[(3R)-3-(2,5-dichlorophenyl)-4-[4-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-1-yl]sulfonylcyclohexa-2,4-diene-1-thione
CID 87058425
(2S)-2-[4-[(2S)-2-benzyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582389
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655394
N-propan-2-yl-N-[[(2S)-4-thiophen-2-ylsulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]acetamide
CID 66584769
(2S)-1,1,1-trifluoro-2-[4-[(2S)-2-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66586137
1,1,1-trifluoro-2-[4-[(2S)-2-[(4-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 66582387
2-[4-[2-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 77148383
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655485
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(S)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70654957
(2R)-1,1,1-trifluoro-2-[4-[(2R)-2-[[(R)-(4-fluorophenyl)sulfinyl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70655575
(2S)-2-[4-[(2S)-2-[(4,4-difluoropiperidin-1-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 66582744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582320) is (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2c2cc(Cl)ccc2Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UWRXVXWZYGQAJA-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3S2/c1-22(31,23(26,27)28)15-4-7-17(8-5-15)30-11-10-29(35(32,33)21-3-2-12-34-21)14-20(30)18-13-16(24)6-9-19(18)25/h2-9,12-13,20,31H,10-11,14H2,1H3/t20-,22+/m1/s1.
What are the key properties of (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
(2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 565.47 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2S)-2-(2,5-dichlorophenyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).