3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid

C20H21Cl2NO4S — CID 54045668

IUPAC3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
SMILESO=C(c1ccccc1)N1CCC(CCCS(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H21Cl2NO4S/c21-17-8-7-16(13-18(17)22)20(9-4-12-28(25,26)27)10-11-23(14-20)19(24)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,25,26,27)
InChIKeyLPKGVOKWLSSQSR-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.45
Rot. Bonds6

About 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid

3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 54045668) has the molecular formula C20H21Cl2NO4S and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID54045668
Molecular FormulaC20H21Cl2NO4S
Molecular Weight442.36 g/mol
Exact Mass441.06
IUPAC Name3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
SMILESO=C(c1ccccc1)N1CCC(CCCS(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H21Cl2NO4S/c21-17-8-7-16(13-18(17)22)20(9-4-12-28(25,26)27)10-11-23(14-20)19(24)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,25,26,27)
InChIKeyLPKGVOKWLSSQSR-UHFFFAOYSA-N
XLogP4.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
CID 86750912
[(3R)-3-(3,4-dichlorophenyl)-3-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 15406580
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 86753243
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]piperidin-1-yl]-phenylmethanone
CID 54102650
[3-(3,4-dichlorophenyl)-3-[3-(oxan-2-yloxy)propyl]azepan-1-yl]-phenylmethanone
CID 22741745
[3-[3-[2-(benzenesulfonylmethyl)-4-hydroxypiperidin-1-yl]propyl]-3-(3,4-dichlorophenyl)piperidin-1-yl]-phenylmethanone
CID 18177166
N-[1-[3-[1-benzoyl-3-(3,4-dichlorophenyl)piperidin-3-yl]propyl]-4-phenylpiperidin-4-yl]-N-methylacetamide;hydrate;hydrochloride
CID 139678217
[3-(3,4-dichlorophenyl)-3-[(4-methyl-4-phenylpiperidin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 54113781
[3-(3,4-dichlorophenyl)-3-[3-[4-[methyl(pentyl)amino]-4-phenylpiperidin-1-yl]propyl]piperidin-1-yl]-phenylmethanone
CID 57095419
[3-(3,4-dichlorophenyl)-3-[3-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propyl]piperidin-1-yl]-pyridin-4-ylmethanone;trihydrate;dihydrochloride
CID 22741815

Frequently Asked Questions

What is the IUPAC name of 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid (CID 54045668) is 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid is O=C(c1ccccc1)N1CCC(CCCS(=O)(=O)O)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is LPKGVOKWLSSQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4S/c21-17-8-7-16(13-18(17)22)20(9-4-12-28(25,26)27)10-11-23(14-20)19(24)15-5-2-1-3-6-15/h1-3,5-8,13H,4,9-12,14H2,(H,25,26,27).
What are the key properties of 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 442.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 54045668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).