2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H32F3N3O4S2 — CID 66582390

IUPAC2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H32F3N3O4S2/c1-3-19-17-34-13-12-28(19)15-21-16-29(36(32,33)22-5-4-14-35-22)10-11-30(21)20-8-6-18(7-9-20)23(2,31)24(25,26)27/h4-9,14,19,21,31H,3,10-13,15-17H2,1-2H3/t19?,21-,23?/m0/s1
InChIKeyWTIZOCLETXHLIP-SWCONJRYSA-N
MW547.67 g/mol
LogP3.51
Rot. Bonds7

About 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582390) has the molecular formula C24H32F3N3O4S2 and a molecular weight of 547.67 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582390
Molecular FormulaC24H32F3N3O4S2
Molecular Weight547.67 g/mol
Exact Mass547.18
IUPAC Name2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCCC1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C24H32F3N3O4S2/c1-3-19-17-34-13-12-28(19)15-21-16-29(36(32,33)22-5-4-14-35-22)10-11-30(21)20-8-6-18(7-9-20)23(2,31)24(25,26)27/h4-9,14,19,21,31H,3,10-13,15-17H2,1-2H3/t19?,21-,23?/m0/s1
InChIKeyWTIZOCLETXHLIP-SWCONJRYSA-N
XLogP3.51
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.67
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582390) is 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CCC1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is WTIZOCLETXHLIP-SWCONJRYSA-N. The full InChI is InChI=1S/C24H32F3N3O4S2/c1-3-19-17-34-13-12-28(19)15-21-16-29(36(32,33)22-5-4-14-35-22)10-11-30(21)20-8-6-18(7-9-20)23(2,31)24(25,26)27/h4-9,14,19,21,31H,3,10-13,15-17H2,1-2H3/t19?,21-,23?/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 547.67 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[(3-ethylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).