3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate

C21H22Cl2NO5S- — CID 86750912

IUPAC3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
SMILESCOc1cccc(C(=O)N2CCC(CCCS(=O)(=O)[O-])(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C21H23Cl2NO5S/c1-29-17-5-2-4-15(12-17)20(25)24-10-9-21(14-24,8-3-11-30(26,27)28)16-6-7-18(22)19(23)13-16/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,26,27,28)/p-1
InChIKeySGVQZMQWPVQIBH-UHFFFAOYSA-M
MW471.38 g/mol
LogP4.11
Rot. Bonds7

About 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate

3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 86750912) has the molecular formula C21H22Cl2NO5S- and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
PubChem CID86750912
Molecular FormulaC21H22Cl2NO5S-
Molecular Weight471.38 g/mol
Exact Mass470.06
IUPAC Name3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
SMILESCOc1cccc(C(=O)N2CCC(CCCS(=O)(=O)[O-])(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C21H23Cl2NO5S/c1-29-17-5-2-4-15(12-17)20(25)24-10-9-21(14-24,8-3-11-30(26,27)28)16-6-7-18(22)19(23)13-16/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,26,27,28)/p-1
InChIKeySGVQZMQWPVQIBH-UHFFFAOYSA-M
XLogP4.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26869413
1-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-(3-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 67647445
[3-(3,4-dichlorophenyl)-3-(3-hydroxypropyl)piperidin-1-yl]-phenylmethanone
CID 22741724
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 86753243
[3-(3,4-dichlorophenyl)-3-[3-(4-methyl-4-phenylpiperidin-1-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 21300148
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-[2-[3-(3,4-dichlorophenyl)-1-(4-methoxy-3,5-dimethylbenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxylic acid
CID 18945099
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
1-[2-[3-(3,4-dichlorophenyl)-1-(4-hydroxy-3,5-dimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide
CID 54402035
[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 19970104

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate (CID 86750912) is 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate is COc1cccc(C(=O)N2CCC(CCCS(=O)(=O)[O-])(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is SGVQZMQWPVQIBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23Cl2NO5S/c1-29-17-5-2-4-15(12-17)20(25)24-10-9-21(14-24,8-3-11-30(26,27)28)16-6-7-18(22)19(23)13-16/h2,4-7,12-13H,3,8-11,14H2,1H3,(H,26,27,28)/p-1.
What are the key properties of 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate?
3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 471.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 86750912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).