[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone

C27H27NO3S — CID 46930114

IUPAC[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1
InChIKeySISBRWJFEAIWMB-HNSNRUDVSA-N
MW445.58 g/mol
LogP4.91
Rot. Bonds7

About [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone

[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (PubChem CID 46930114) has the molecular formula C27H27NO3S and a molecular weight of 445.58 g/mol. Its IUPAC name is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
PubChem CID46930114
Molecular FormulaC27H27NO3S
Molecular Weight445.58 g/mol
Exact Mass445.17
IUPAC Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1
InChIInChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1
InChIKeySISBRWJFEAIWMB-HNSNRUDVSA-N
XLogP4.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
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 [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (CID 46930114) is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2C[C@H](/C=C/Cc3ccccc3)[C@H](C(=O)c3ccccc3)C2)cc1.
What is the InChIKey of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The InChIKey is SISBRWJFEAIWMB-HNSNRUDVSA-N. The full InChI is InChI=1S/C27H27NO3S/c1-21-15-17-25(18-16-21)32(30,31)28-19-24(14-8-11-22-9-4-2-5-10-22)26(20-28)27(29)23-12-6-3-7-13-23/h2-10,12-18,24,26H,11,19-20H2,1H3/b14-8+/t24-,26+/m0/s1.
What are the key properties of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone has a molecular weight of 445.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 46930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).