2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile

C21H22F3N3O3S2 — CID 123477174

IUPAC2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CC#N)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-9,17,28,31H,10,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyDVWJSRRKSAIJRS-XLIONFOSSA-N
MW485.55 g/mol
LogP3.54
Rot. Bonds5

About 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile

2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile (PubChem CID 123477174) has the molecular formula C21H22F3N3O3S2 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
PubChem CID123477174
Molecular FormulaC21H22F3N3O3S2
Molecular Weight485.55 g/mol
Exact Mass485.11
IUPAC Name2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CC#N)cc1)C(F)(F)F
InChIInChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-9,17,28,31H,10,12-14H2,1H3/t17-,20+/m1/s1
InChIKeyDVWJSRRKSAIJRS-XLIONFOSSA-N
XLogP3.54
TPSA84.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
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 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile (CID 123477174) is 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@H]2CC#N)cc1)C(F)(F)F.
What is the InChIKey of 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile?
The InChIKey is DVWJSRRKSAIJRS-XLIONFOSSA-N. The full InChI is InChI=1S/C21H22F3N3O3S2/c1-20(28,21(22,23)24)15-6-8-16(9-7-15)27-13-12-26(14-17(27)10-11-25)32(29,30)19-5-3-2-4-18(19)31/h2-9,17,28,31H,10,12-14H2,1H3/t17-,20+/m1/s1.
What are the key properties of 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile?
2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile has a molecular weight of 485.55 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 123477174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).