8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol

C26H32F3N3O5S2 — CID 140593157

IUPAC8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C3COCC2C(O)C3)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-9,19-22,33-34,38H,10-16H2,1H3/t19?,20-,21?,22?,25+/m1/s1
InChIKeyJMVOHFMWMLZTSH-MHPWXMOVSA-N
MW587.69 g/mol
LogP2.46
Rot. Bonds6

About 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol

8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol (PubChem CID 140593157) has the molecular formula C26H32F3N3O5S2 and a molecular weight of 587.69 g/mol. Its IUPAC name is 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol.

Molecular Properties

Compound Name8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
PubChem CID140593157
Molecular FormulaC26H32F3N3O5S2
Molecular Weight587.69 g/mol
Exact Mass587.17
IUPAC Name8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol
SMILESC[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C3COCC2C(O)C3)cc1)C(F)(F)F
InChIInChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-9,19-22,33-34,38H,10-16H2,1H3/t19?,20-,21?,22?,25+/m1/s1
InChIKeyJMVOHFMWMLZTSH-MHPWXMOVSA-N
XLogP2.46
TPSA93.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The IUPAC name of 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol (CID 140593157) is 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol.
What is the SMILES notation for 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The canonical SMILES for 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol is C[C@](O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3S)C[C@@H]2CN2C3COCC2C(O)C3)cc1)C(F)(F)F.
What is the InChIKey of 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
The InChIKey is JMVOHFMWMLZTSH-MHPWXMOVSA-N. The full InChI is InChI=1S/C26H32F3N3O5S2/c1-25(34,26(27,28)29)17-6-8-18(9-7-17)31-11-10-30(39(35,36)24-5-3-2-4-23(24)38)13-20(31)14-32-19-12-22(33)21(32)16-37-15-19/h2-9,19-22,33-34,38H,10-16H2,1H3/t19?,20-,21?,22?,25+/m1/s1.
What are the key properties of 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol?
8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol has a molecular weight of 587.69 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S)-4-(2-sulfanylphenyl)sulfonyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazin-2-yl]methyl]-3-oxa-8-azabicyclo[3.2.1]octan-6-ol is sourced from PubChem (CID 140593157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).