1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole

C15H19ClN2O2S — CID 98194869

IUPAC1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C15H19ClN2O2S/c1-12-10-13(16)4-5-15(12)21(19,20)18-9-6-14(11-18)17-7-2-3-8-17/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1
InChIKeyPQICPKSVAIDLNL-CQSZACIVSA-N
MW326.85 g/mol
LogP2.28
Rot. Bonds3

About 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole

1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 98194869) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID98194869
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESCc1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C15H19ClN2O2S/c1-12-10-13(16)4-5-15(12)21(19,20)18-9-6-14(11-18)17-7-2-3-8-17/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1
InChIKeyPQICPKSVAIDLNL-CQSZACIVSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
1-[(3R)-1-(5-bromo-2-fluorophenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole
CID 98194871
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119964008
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
1-[1-[(2,4-dichlorophenyl)methylsulfonyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 75438945
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62358135
(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
(3S)-1-(2-chloro-3-methylphenyl)sulfonyl-3-pyrrolidin-1-ylpyrrolidine
CID 97335258
1-(5-chloro-2-methylphenyl)sulfonyl-3-methylpiperidin-4-amine
CID 79868262

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole (CID 98194869) is 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole is Cc1cc(Cl)ccc1S(=O)(=O)N1CC[C@@H](N2CC=CC2)C1.
What is the InChIKey of 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is PQICPKSVAIDLNL-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c1-12-10-13(16)4-5-15(12)21(19,20)18-9-6-14(11-18)17-7-2-3-8-17/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 326.85 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 98194869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).