2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C20H23F3N2O3S — CID 66582409

IUPAC2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S/c1-15-14-24(29(27,28)18-6-4-3-5-7-18)12-13-25(15)17-10-8-16(9-11-17)19(2,26)20(21,22)23/h3-11,15,26H,12-14H2,1-2H3/t15-,19?/m0/s1
InChIKeyPVZTUKLIPRHHTC-FUKCDUGKSA-N
MW428.48 g/mol
LogP3.36
Rot. Bonds4

About 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582409) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582409
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESC[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O3S/c1-15-14-24(29(27,28)18-6-4-3-5-7-18)12-13-25(15)17-10-8-16(9-11-17)19(2,26)20(21,22)23/h3-11,15,26H,12-14H2,1-2H3/t15-,19?/m0/s1
InChIKeyPVZTUKLIPRHHTC-FUKCDUGKSA-N
XLogP3.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582409) is 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PVZTUKLIPRHHTC-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-15-14-24(29(27,28)18-6-4-3-5-7-18)12-13-25(15)17-10-8-16(9-11-17)19(2,26)20(21,22)23/h3-11,15,26H,12-14H2,1-2H3/t15-,19?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 428.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-(benzenesulfonyl)-2-methylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).