N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

C23H27FN4O4S — CID 54644044

IUPACN-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H27FN4O4S/c1-16-5-8-20(9-6-16)33(30,31)26-21-10-7-19(32-23(21)15-29)11-12-28-14-22(25-27-28)17-3-2-4-18(24)13-17/h2-6,8-9,13-14,19,21,23,26,29H,7,10-12,15H2,1H3/t19-,21-,23+/m1/s1
InChIKeyDVIGMZYSDFWLIC-LSWJPFSZSA-N
MW474.56 g/mol
LogP2.67
Rot. Bonds8

About N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54644044) has the molecular formula C23H27FN4O4S and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID54644044
Molecular FormulaC23H27FN4O4S
Molecular Weight474.56 g/mol
Exact Mass474.17
IUPAC NameN-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H27FN4O4S/c1-16-5-8-20(9-6-16)33(30,31)26-21-10-7-19(32-23(21)15-29)11-12-28-14-22(25-27-28)17-3-2-4-18(24)13-17/h2-6,8-9,13-14,19,21,23,26,29H,7,10-12,15H2,1H3/t19-,21-,23+/m1/s1
InChIKeyDVIGMZYSDFWLIC-LSWJPFSZSA-N
XLogP2.67
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 54644044) is N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(-c4cccc(F)c4)nn3)O[C@H]2CO)cc1.
What is the InChIKey of N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is DVIGMZYSDFWLIC-LSWJPFSZSA-N. The full InChI is InChI=1S/C23H27FN4O4S/c1-16-5-8-20(9-6-16)33(30,31)26-21-10-7-19(32-23(21)15-29)11-12-28-14-22(25-27-28)17-3-2-4-18(24)13-17/h2-6,8-9,13-14,19,21,23,26,29H,7,10-12,15H2,1H3/t19-,21-,23+/m1/s1.
What are the key properties of N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54644044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).