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

C25H32N4O4S — CID 54642295

IUPACN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide
SMILESCCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1
InChIInChI=1S/C25H32N4O4S/c1-2-6-21-17-29(28-26-21)16-15-22-11-14-24(25(18-30)33-22)27-34(31,32)23-12-9-20(10-13-23)19-7-4-3-5-8-19/h3-5,7-10,12-13,17,22,24-25,27,30H,2,6,11,14-16,18H2,1H3/t22-,24-,25-/m1/s1
InChIKeySSPNQURAWOTIHG-QLBJFCOMSA-N
MW484.62 g/mol
LogP3.17
Rot. Bonds10

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

N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide (PubChem CID 54642295) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide
PubChem CID54642295
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC NameN-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide
SMILESCCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1
InChIInChI=1S/C25H32N4O4S/c1-2-6-21-17-29(28-26-21)16-15-22-11-14-24(25(18-30)33-22)27-34(31,32)23-12-9-20(10-13-23)19-7-4-3-5-8-19/h3-5,7-10,12-13,17,22,24-25,27,30H,2,6,11,14-16,18H2,1H3/t22-,24-,25-/m1/s1
InChIKeySSPNQURAWOTIHG-QLBJFCOMSA-N
XLogP3.17
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide (CID 54642295) is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide is CCCc1cn(CC[C@H]2CC[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H](CO)O2)nn1.
What is the InChIKey of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide?
The InChIKey is SSPNQURAWOTIHG-QLBJFCOMSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-2-6-21-17-29(28-26-21)16-15-22-11-14-24(25(18-30)33-22)27-34(31,32)23-12-9-20(10-13-23)19-7-4-3-5-8-19/h3-5,7-10,12-13,17,22,24-25,27,30H,2,6,11,14-16,18H2,1H3/t22-,24-,25-/m1/s1.
What are the key properties of N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide?
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide has a molecular weight of 484.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(4-propyltriazol-1-yl)ethyl]oxan-3-yl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 54642295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).