(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide

C25H26FN5O5S — CID 134543119

IUPAC(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2CNC[C@H](c3ccc(F)cc3)C2)nnc1-c1ccco1
InChIInChI=1S/C25H26FN5O5S/c1-34-20-5-3-6-21(35-2)23(20)31-24(22-7-4-12-36-22)28-29-25(31)30-37(32,33)19-13-17(14-27-15-19)16-8-10-18(26)11-9-16/h3-12,17,19,27H,13-15H2,1-2H3,(H,29,30)/t17-,19-/m1/s1
InChIKeyYXXXFLYVIWYPQC-IEBWSBKVSA-N
MW527.58 g/mol
LogP3.57
Rot. Bonds8

About (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide

(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide (PubChem CID 134543119) has the molecular formula C25H26FN5O5S and a molecular weight of 527.58 g/mol. Its IUPAC name is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide.

Molecular Properties

Compound Name(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
PubChem CID134543119
Molecular FormulaC25H26FN5O5S
Molecular Weight527.58 g/mol
Exact Mass527.16
IUPAC Name(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2CNC[C@H](c3ccc(F)cc3)C2)nnc1-c1ccco1
InChIInChI=1S/C25H26FN5O5S/c1-34-20-5-3-6-21(35-2)23(20)31-24(22-7-4-12-36-22)28-29-25(31)30-37(32,33)19-13-17(14-27-15-19)16-8-10-18(26)11-9-16/h3-12,17,19,27H,13-15H2,1-2H3,(H,29,30)/t17-,19-/m1/s1
InChIKeyYXXXFLYVIWYPQC-IEBWSBKVSA-N
XLogP3.57
TPSA120.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide with MolForge

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Related Compounds

(3S)-7-chloro-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-pyrano[3,2-b]pyridine-3-sulfonamide
CID 134543728
(3R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide
CID 134542286
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]piperidine-3-sulfonamide
CID 134541594
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-(5-methylpyrimidin-2-yl)propane-1-sulfonamide
CID 134543298
2-[(2S,4R)-2-cyano-2,4-dimethyl-5-oxopyrrolidin-1-yl]-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]ethanesulfonamide;molecular hydrogen
CID 142359489
N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]cyclopentanesulfonamide;5-fluoropyrimidine;molecular hydrogen
CID 142359393
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-(3-methoxypyrazin-2-yl)propane-2-sulfonamide
CID 134542465
(3S,5R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-hydroxypiperidine-3-sulfonamide
CID 134542739
(3S,5R)-5-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-1-(5-fluoropyrimidin-2-yl)piperidine-3-carboxamide
CID 134543650
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-hydroxy-1-(5-methoxypyrimidin-2-yl)piperidine-3-sulfonamide
CID 134542922
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-1-[5-fluoro-3-[(4R)-4-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]propane-2-sulfonamide
CID 134543055
(3S,4R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-4-hydroxyoxane-3-sulfonamide
CID 134543631

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The IUPAC name of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide (CID 134543119) is (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide.
What is the SMILES notation for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The canonical SMILES for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@H]2CNC[C@H](c3ccc(F)cc3)C2)nnc1-c1ccco1.
What is the InChIKey of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
The InChIKey is YXXXFLYVIWYPQC-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H26FN5O5S/c1-34-20-5-3-6-21(35-2)23(20)31-24(22-7-4-12-36-22)28-29-25(31)30-37(32,33)19-13-17(14-27-15-19)16-8-10-18(26)11-9-16/h3-12,17,19,27H,13-15H2,1-2H3,(H,29,30)/t17-,19-/m1/s1.
What are the key properties of (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide?
(3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide has a molecular weight of 527.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide is sourced from PubChem (CID 134543119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).