1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione

C21H22ClNO4S — CID 97417180

IUPAC1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C21H22ClNO4S/c22-17-9-11-18(12-10-17)28(26,27)19-13-14-23(15-19)21(25)8-4-7-20(24)16-5-2-1-3-6-16/h1-3,5-6,9-12,19H,4,7-8,13-15H2/t19-/m1/s1
InChIKeyMCYQSGFYPHNASM-LJQANCHMSA-N
MW419.93 g/mol
LogP3.77
Rot. Bonds7

About 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione

1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione (PubChem CID 97417180) has the molecular formula C21H22ClNO4S and a molecular weight of 419.93 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
PubChem CID97417180
Molecular FormulaC21H22ClNO4S
Molecular Weight419.93 g/mol
Exact Mass419.10
IUPAC Name1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C21H22ClNO4S/c22-17-9-11-18(12-10-17)28(26,27)19-13-14-23(15-19)21(25)8-4-7-20(24)16-5-2-1-3-6-16/h1-3,5-6,9-12,19H,4,7-8,13-15H2/t19-/m1/s1
InChIKeyMCYQSGFYPHNASM-LJQANCHMSA-N
XLogP3.77
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione (CID 97417180) is 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione is O=C(CCCC(=O)N1CC[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione?
The InChIKey is MCYQSGFYPHNASM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22ClNO4S/c22-17-9-11-18(12-10-17)28(26,27)19-13-14-23(15-19)21(25)8-4-7-20(24)16-5-2-1-3-6-16/h1-3,5-6,9-12,19H,4,7-8,13-15H2/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione?
1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione has a molecular weight of 419.93 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-5-phenylpentane-1,5-dione is sourced from PubChem (CID 97417180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).