4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile

C22H25NO3S — CID 58350000

IUPAC4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)C[C@@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25NO3S/c1-16(2)27(24,25)15-21-11-12-26-14-22(21)20-9-7-19(8-10-20)18-5-3-17(13-23)4-6-18/h3-10,16,21-22H,11-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyNGCZACRUGSXGAB-FCHUYYIVSA-N
MW383.51 g/mol
LogP4.17
Rot. Bonds5

About 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile

4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile (PubChem CID 58350000) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile
PubChem CID58350000
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile
SMILESCC(C)S(=O)(=O)C[C@@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H25NO3S/c1-16(2)27(24,25)15-21-11-12-26-14-22(21)20-9-7-19(8-10-20)18-5-3-17(13-23)4-6-18/h3-10,16,21-22H,11-12,14-15H2,1-2H3/t21-,22+/m0/s1
InChIKeyNGCZACRUGSXGAB-FCHUYYIVSA-N
XLogP4.17
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile (CID 58350000) is 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile is CC(C)S(=O)(=O)C[C@@H]1CCOC[C@@H]1c1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile?
The InChIKey is NGCZACRUGSXGAB-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-16(2)27(24,25)15-21-11-12-26-14-22(21)20-9-7-19(8-10-20)18-5-3-17(13-23)4-6-18/h3-10,16,21-22H,11-12,14-15H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile?
4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile has a molecular weight of 383.51 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3S,4R)-4-(propan-2-ylsulfonylmethyl)oxan-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 58350000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).