2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide

C22H25NO3S — CID 11176552

IUPAC2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide
SMILESO=S(=O)(CCC1=CCC=CC1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H25NO3S/c24-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)23-27(25,26)17-16-18-10-4-1-5-11-18/h1-4,6-9,11-15,21-24H,5,10,16-17H2/t21-,22+/m0/s1
InChIKeyLOBJPOQOWYUEOY-FCHUYYIVSA-N
MW383.51 g/mol
LogP4.05
Rot. Bonds8

About 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide

2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide (PubChem CID 11176552) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide
PubChem CID11176552
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide
SMILESO=S(=O)(CCC1=CCC=CC1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C22H25NO3S/c24-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)23-27(25,26)17-16-18-10-4-1-5-11-18/h1-4,6-9,11-15,21-24H,5,10,16-17H2/t21-,22+/m0/s1
InChIKeyLOBJPOQOWYUEOY-FCHUYYIVSA-N
XLogP4.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide?
The IUPAC name of 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide (CID 11176552) is 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide.
What is the SMILES notation for 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide?
The canonical SMILES for 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide is O=S(=O)(CCC1=CCC=CC1)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide?
The InChIKey is LOBJPOQOWYUEOY-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25NO3S/c24-22(20-14-8-3-9-15-20)21(19-12-6-2-7-13-19)23-27(25,26)17-16-18-10-4-1-5-11-18/h1-4,6-9,11-15,21-24H,5,10,16-17H2/t21-,22+/m0/s1.
What are the key properties of 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide?
2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide has a molecular weight of 383.51 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,4-dien-1-yl-N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]ethanesulfonamide is sourced from PubChem (CID 11176552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).