(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one

C22H22N2O5S — CID 10320254

IUPAC(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESC[C@@]1(O)CC(=O)O[C@@H](CS(=O)(=O)c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C22H22N2O5S/c1-22(26)12-17(29-18(25)13-22)14-30(27,28)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h2-11,17,26H,12-14H2,1H3,(H,23,24)/t17-,22+/m1/s1
InChIKeyGTSQNBRCOPGGHW-VGSWGCGISA-N
MW426.49 g/mol
LogP2.97
Rot. Bonds5

About (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one

(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one (PubChem CID 10320254) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one
PubChem CID10320254
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one
SMILESC[C@@]1(O)CC(=O)O[C@@H](CS(=O)(=O)c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1
InChIInChI=1S/C22H22N2O5S/c1-22(26)12-17(29-18(25)13-22)14-30(27,28)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h2-11,17,26H,12-14H2,1H3,(H,23,24)/t17-,22+/m1/s1
InChIKeyGTSQNBRCOPGGHW-VGSWGCGISA-N
XLogP2.97
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one?
The IUPAC name of (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one (CID 10320254) is (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one?
The canonical SMILES for (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one is C[C@@]1(O)CC(=O)O[C@@H](CS(=O)(=O)c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1.
What is the InChIKey of (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one?
The InChIKey is GTSQNBRCOPGGHW-VGSWGCGISA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-22(26)12-17(29-18(25)13-22)14-30(27,28)21-23-19(15-8-4-2-5-9-15)20(24-21)16-10-6-3-7-11-16/h2-11,17,26H,12-14H2,1H3,(H,23,24)/t17-,22+/m1/s1.
What are the key properties of (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one?
(4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one has a molecular weight of 426.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfonylmethyl]-4-hydroxy-4-methyloxan-2-one is sourced from PubChem (CID 10320254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).