[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate

C26H26ClF2N3O4S — CID 10175340

IUPAC[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCN(c2ccncc2)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF2N3O4S/c1-18(17-36-26(33)32-14-12-31(13-15-32)21-8-10-30-11-9-21)25(23-16-20(28)4-7-24(23)29)37(34,35)22-5-2-19(27)3-6-22/h2-11,16,18,25H,12-15,17H2,1H3/t18-,25+/m1/s1
InChIKeyLWAYNGHXPPGELC-CJAUYULYSA-N
MW550.03 g/mol
LogP5.12
Rot. Bonds7

About [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate

[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 10175340) has the molecular formula C26H26ClF2N3O4S and a molecular weight of 550.03 g/mol. Its IUPAC name is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID10175340
Molecular FormulaC26H26ClF2N3O4S
Molecular Weight550.03 g/mol
Exact Mass549.13
IUPAC Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCN(c2ccncc2)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H26ClF2N3O4S/c1-18(17-36-26(33)32-14-12-31(13-15-32)21-8-10-30-11-9-21)25(23-16-20(28)4-7-24(23)29)37(34,35)22-5-2-19(27)3-6-22/h2-11,16,18,25H,12-15,17H2,1H3/t18-,25+/m1/s1
InChIKeyLWAYNGHXPPGELC-CJAUYULYSA-N
XLogP5.12
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate (CID 10175340) is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate is C[C@H](COC(=O)N1CCN(c2ccncc2)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is LWAYNGHXPPGELC-CJAUYULYSA-N. The full InChI is InChI=1S/C26H26ClF2N3O4S/c1-18(17-36-26(33)32-14-12-31(13-15-32)21-8-10-30-11-9-21)25(23-16-20(28)4-7-24(23)29)37(34,35)22-5-2-19(27)3-6-22/h2-11,16,18,25H,12-15,17H2,1H3/t18-,25+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate?
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 550.03 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 10175340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).