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

C21H23NO3S — CID 46930113

IUPAC[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-3-7-18-14-22(26(24,25)19-12-10-16(2)11-13-19)15-20(18)21(23)17-8-5-4-6-9-17/h3-13,18,20H,14-15H2,1-2H3/b7-3+/t18-,20+/m0/s1
InChIKeyDFHNEPZNGAMANX-AAEQKJOGSA-N
MW369.49 g/mol
LogP3.69
Rot. Bonds5

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

[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (PubChem CID 46930113) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
PubChem CID46930113
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
SMILESC/C=C/[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C21H23NO3S/c1-3-7-18-14-22(26(24,25)19-12-10-16(2)11-13-19)15-20(18)21(23)17-8-5-4-6-9-17/h3-13,18,20H,14-15H2,1-2H3/b7-3+/t18-,20+/m0/s1
InChIKeyDFHNEPZNGAMANX-AAEQKJOGSA-N
XLogP3.69
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.69
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)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone (CID 46930113) is [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is C/C=C/[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
The InChIKey is DFHNEPZNGAMANX-AAEQKJOGSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-3-7-18-14-22(26(24,25)19-12-10-16(2)11-13-19)15-20(18)21(23)17-8-5-4-6-9-17/h3-13,18,20H,14-15H2,1-2H3/b7-3+/t18-,20+/m0/s1.
What are the key properties of [(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone?
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone has a molecular weight of 369.49 g/mol, XLogP of 3.69, 5 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)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone is sourced from PubChem (CID 46930113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).