2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C20H24F3N3O3S2 — CID 123354875

IUPAC2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2cc(N)ccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O3S2/c1-13-12-25(31(28,29)18-11-15(24)5-8-17(18)30)9-10-26(13)16-6-3-14(4-7-16)19(2,27)20(21,22)23/h3-8,11,13,27,30H,9-10,12,24H2,1-2H3/t13-,19?/m0/s1
InChIKeyDPNLNCYCSQIAGT-YTJLLHSVSA-N
MW475.56 g/mol
LogP3.23
Rot. Bonds4

About 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 123354875) has the molecular formula C20H24F3N3O3S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID123354875
Molecular FormulaC20H24F3N3O3S2
Molecular Weight475.56 g/mol
Exact Mass475.12
IUPAC Name2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2cc(N)ccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H24F3N3O3S2/c1-13-12-25(31(28,29)18-11-15(24)5-8-17(18)30)9-10-26(13)16-6-3-14(4-7-16)19(2,27)20(21,22)23/h3-8,11,13,27,30H,9-10,12,24H2,1-2H3/t13-,19?/m0/s1
InChIKeyDPNLNCYCSQIAGT-YTJLLHSVSA-N
XLogP3.23
TPSA86.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.23
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': 'aniline', '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
1,1,1-trifluoro-2-[4-[(2S)-2-methyl-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 56932932
(2R)-3,3,3-trifluoro-2-[4-[(2S)-2-methyl-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
CID 123190033
(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
2-[2-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1-trifluoropropan-2-ol
CID 123652530
1,1,1-trifluoro-2-[4-[(2S)-2-(methylaminomethyl)-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123679992
2-[4-[(2S)-2-[(cyclopropylmethylamino)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 123727778
2-[(2R)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]acetonitrile
CID 123477174
(2S)-1,1,1-trifluoro-2-[4-[(2R)-2-[(3-fluorophenyl)methyl]-4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 123690446
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 123354875) is 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@H]1CN(S(=O)(=O)c2cc(N)ccc2S)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is DPNLNCYCSQIAGT-YTJLLHSVSA-N. The full InChI is InChI=1S/C20H24F3N3O3S2/c1-13-12-25(31(28,29)18-11-15(24)5-8-17(18)30)9-10-26(13)16-6-3-14(4-7-16)19(2,27)20(21,22)23/h3-8,11,13,27,30H,9-10,12,24H2,1-2H3/t13-,19?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 475.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-(5-amino-2-sulfanylphenyl)sulfonyl-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 123354875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).