N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide

C24H30F3N3O6S — CID 45361286

IUPACN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H30F3N3O6S/c1-35-18-5-7-19(8-6-18)37(33,34)28-14-20-22(23(32)21(15-31)36-20)30-11-9-29(10-12-30)17-4-2-3-16(13-17)24(25,26)27/h2-8,13,20-23,28,31-32H,9-12,14-15H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyAHOFOTUVRZOCMU-WZYRSQIMSA-N
MW545.58 g/mol
LogP1.30
Rot. Bonds8

About N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 45361286) has the molecular formula C24H30F3N3O6S and a molecular weight of 545.58 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID45361286
Molecular FormulaC24H30F3N3O6S
Molecular Weight545.58 g/mol
Exact Mass545.18
IUPAC NameN-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C24H30F3N3O6S/c1-35-18-5-7-19(8-6-18)37(33,34)28-14-20-22(23(32)21(15-31)36-20)30-11-9-29(10-12-30)17-4-2-3-16(13-17)24(25,26)27/h2-8,13,20-23,28,31-32H,9-12,14-15H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyAHOFOTUVRZOCMU-WZYRSQIMSA-N
XLogP1.30
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide (CID 45361286) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is AHOFOTUVRZOCMU-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H30F3N3O6S/c1-35-18-5-7-19(8-6-18)37(33,34)28-14-20-22(23(32)21(15-31)36-20)30-11-9-29(10-12-30)17-4-2-3-16(13-17)24(25,26)27/h2-8,13,20-23,28,31-32H,9-12,14-15H2,1H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 545.58 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45361286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).