4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide

C24H24F3N7O6S — CID 138516816

IUPAC4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIInChI=1S/C24H24F3N7O6S/c1-32(2)41(38,39)14-5-3-13(4-6-14)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)40-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyLKMHPMGNCIDQRW-YDXQKAQTSA-N
MW595.56 g/mol
LogP0.59
Rot. Bonds7

About 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide

4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 138516816) has the molecular formula C24H24F3N7O6S and a molecular weight of 595.56 g/mol. Its IUPAC name is 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID138516816
Molecular FormulaC24H24F3N7O6S
Molecular Weight595.56 g/mol
Exact Mass595.15
IUPAC Name4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1
InChIInChI=1S/C24H24F3N7O6S/c1-32(2)41(38,39)14-5-3-13(4-6-14)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)40-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1
InChIKeyLKMHPMGNCIDQRW-YDXQKAQTSA-N
XLogP0.59
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 138516816) is 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-n2cnnc2[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(F)c(F)c4)nn3)[C@H]2O)cc1.
What is the InChIKey of 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LKMHPMGNCIDQRW-YDXQKAQTSA-N. The full InChI is InChI=1S/C24H24F3N7O6S/c1-32(2)41(38,39)14-5-3-13(4-6-14)33-11-28-30-24(33)23-22(37)20(21(36)18(10-35)40-23)34-9-17(29-31-34)12-7-15(25)19(27)16(26)8-12/h3-9,11,18,20-23,35-37H,10H2,1-2H3/t18-,20+,21+,22-,23-/m1/s1.
What are the key properties of 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide?
4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 595.56 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]-1,2,4-triazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 138516816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).