2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

C24H30F3N3O4S2 — CID 66582384

IUPAC2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C[C@H]3CCO[C@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)18-4-6-19(7-5-18)30-10-9-29(36(32,33)22-3-2-12-35-22)15-20(30)14-28-13-17-8-11-34-21(17)16-28/h2-7,12,17,20-21,31H,8-11,13-16H2,1H3/t17-,20+,21+,23?/m1/s1
InChIKeyUZDYZEIMVZIANF-NSOZMONNSA-N
MW545.65 g/mol
LogP3.12
Rot. Bonds6

About 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol

2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 66582384) has the molecular formula C24H30F3N3O4S2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
PubChem CID66582384
Molecular FormulaC24H30F3N3O4S2
Molecular Weight545.65 g/mol
Exact Mass545.16
IUPAC Name2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C[C@H]3CCO[C@H]3C2)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)18-4-6-19(7-5-18)30-10-9-29(36(32,33)22-3-2-12-35-22)15-20(30)14-28-13-17-8-11-34-21(17)16-28/h2-7,12,17,20-21,31H,8-11,13-16H2,1H3/t17-,20+,21+,23?/m1/s1
InChIKeyUZDYZEIMVZIANF-NSOZMONNSA-N
XLogP3.12
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 53.12
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-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol (CID 66582384) is 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-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-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3cccs3)C[C@@H]2CN2C[C@H]3CCO[C@H]3C2)cc1)C(F)(F)F.
What is the InChIKey of 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is UZDYZEIMVZIANF-NSOZMONNSA-N. The full InChI is InChI=1S/C24H30F3N3O4S2/c1-23(31,24(25,26)27)18-4-6-19(7-5-18)30-10-9-29(36(32,33)22-3-2-12-35-22)15-20(30)14-28-13-17-8-11-34-21(17)16-28/h2-7,12,17,20-21,31H,8-11,13-16H2,1H3/t17-,20+,21+,23?/m1/s1.
What are the key properties of 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol?
2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 545.65 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(3aR,6aR)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 66582384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).