3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal

C20H22FNO3S — CID 21134227

IUPAC3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
SMILESCc1ccc(S(=O)(=O)N2C(CCC=O)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO3S/c1-15-4-11-19(12-5-15)26(24,25)22-18(3-2-14-23)10-13-20(22)16-6-8-17(21)9-7-16/h4-9,11-12,14,18,20H,2-3,10,13H2,1H3/t18?,20-/m0/s1
InChIKeyGIIKWNDNWZHTGF-IJHRGXPZSA-N
MW375.47 g/mol
LogP4.01
Rot. Bonds6

About 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal

3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal (PubChem CID 21134227) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal.

Molecular Properties

Compound Name3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
PubChem CID21134227
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal
SMILESCc1ccc(S(=O)(=O)N2C(CCC=O)CC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FNO3S/c1-15-4-11-19(12-5-15)26(24,25)22-18(3-2-14-23)10-13-20(22)16-6-8-17(21)9-7-16/h4-9,11-12,14,18,20H,2-3,10,13H2,1H3/t18?,20-/m0/s1
InChIKeyGIIKWNDNWZHTGF-IJHRGXPZSA-N
XLogP4.01
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The IUPAC name of 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal (CID 21134227) is 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal.
What is the SMILES notation for 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The canonical SMILES for 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal is Cc1ccc(S(=O)(=O)N2C(CCC=O)CC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
The InChIKey is GIIKWNDNWZHTGF-IJHRGXPZSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-15-4-11-19(12-5-15)26(24,25)22-18(3-2-14-23)10-13-20(22)16-6-8-17(21)9-7-16/h4-9,11-12,14,18,20H,2-3,10,13H2,1H3/t18?,20-/m0/s1.
What are the key properties of 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal?
3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal has a molecular weight of 375.47 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propanal is sourced from PubChem (CID 21134227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).