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

C23H34N4O4S — CID 54641838

IUPACN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H34N4O4S/c1-17-7-10-20(11-8-17)32(29,30)25-21-12-9-19(31-23(21)16-28)13-14-27-15-22(24-26-27)18-5-3-2-4-6-18/h7-8,10-11,15,18-19,21,23,25,28H,2-6,9,12-14,16H2,1H3/t19-,21+,23+/m1/s1
InChIKeyKKJRIMILRIWLLJ-NWSQWKLXSA-N
MW462.62 g/mol
LogP2.91
Rot. Bonds8

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

N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 54641838) has the molecular formula C23H34N4O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID54641838
Molecular FormulaC23H34N4O4S
Molecular Weight462.62 g/mol
Exact Mass462.23
IUPAC NameN-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H34N4O4S/c1-17-7-10-20(11-8-17)32(29,30)25-21-12-9-19(31-23(21)16-28)13-14-27-15-22(24-26-27)18-5-3-2-4-6-18/h7-8,10-11,15,18-19,21,23,25,28H,2-6,9,12-14,16H2,1H3/t19-,21+,23+/m1/s1
InChIKeyKKJRIMILRIWLLJ-NWSQWKLXSA-N
XLogP2.91
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645017
N-[(2R,3S,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645014
N-[(2R,3R,6S)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54645020
N-[(2R,3R,6R)-6-[2-(4-cyclopropyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
CID 54639513
N-[(2R,3R,6R)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54644044
N-[(2S,3S,6S)-6-[2-[4-(3-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 54644043
1-[(2R,3S,6S)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-propylurea
CID 54645791
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-(dimethylamino)acetamide
CID 54645748
N-[(2R,3R,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-morpholin-4-ylacetamide
CID 54638338
4-fluoro-N-[(2S,3S,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643719
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54639397
4-chloro-N-[(2S,3R,6S)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
CID 54643922

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide (CID 54641838) is N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCCC4)nn3)O[C@H]2CO)cc1.
What is the InChIKey of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is KKJRIMILRIWLLJ-NWSQWKLXSA-N. The full InChI is InChI=1S/C23H34N4O4S/c1-17-7-10-20(11-8-17)32(29,30)25-21-12-9-19(31-23(21)16-28)13-14-27-15-22(24-26-27)18-5-3-2-4-6-18/h7-8,10-11,15,18-19,21,23,25,28H,2-6,9,12-14,16H2,1H3/t19-,21+,23+/m1/s1.
What are the key properties of N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 462.62 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6R)-6-[2-(4-cyclohexyltriazol-1-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 54641838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).