3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid

C23H28ClNO7S — CID 86753243

IUPAC3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCOc1cc(C(=O)N2CCC(CCCS(=O)(=O)O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28ClNO7S/c1-30-19-13-16(14-20(31-2)21(19)32-3)22(26)25-11-10-23(15-25,9-4-12-33(27,28)29)17-5-7-18(24)8-6-17/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,27,28,29)
InChIKeyCOHDQDLGBJXIRL-UHFFFAOYSA-N
MW498.00 g/mol
LogP3.82
Rot. Bonds9

About 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid

3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid (PubChem CID 86753243) has the molecular formula C23H28ClNO7S and a molecular weight of 498.00 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
PubChem CID86753243
Molecular FormulaC23H28ClNO7S
Molecular Weight498.00 g/mol
Exact Mass497.13
IUPAC Name3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid
SMILESCOc1cc(C(=O)N2CCC(CCCS(=O)(=O)O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C23H28ClNO7S/c1-30-19-13-16(14-20(31-2)21(19)32-3)22(26)25-11-10-23(15-25,9-4-12-33(27,28)29)17-5-7-18(24)8-6-17/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,27,28,29)
InChIKeyCOHDQDLGBJXIRL-UHFFFAOYSA-N
XLogP3.82
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chlorophenyl)-3-(2-methylsulfonylethyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 18333438
1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carboxamide;hydrochloride
CID 67647600
2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895
3-[1-benzoyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]propane-1-sulfonic acid
CID 54045668
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
1H-benzimidazol-2-yl-[1-[2-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333355
[3-[2-[4-(1,8-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-ylamino)piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54341706
4-phenyl-N-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carboxamide
CID 67560385
3-[3-(3,4-dichlorophenyl)-1-(3-methoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonate
CID 86750912
2-[2-[3-(3,4-dichlorophenyl)-1-(3,4,5-trimethoxybenzoyl)piperidin-3-yl]ethyl]-4-nitrobenzenesulfonic acid
CID 87799117
1H-benzimidazol-2-yl-[1-[2-[3-(3-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidin-4-yl]methanone
CID 18333467
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid (CID 86753243) is 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid is COc1cc(C(=O)N2CCC(CCCS(=O)(=O)O)(c3ccc(Cl)cc3)C2)cc(OC)c1OC.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
The InChIKey is COHDQDLGBJXIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO7S/c1-30-19-13-16(14-20(31-2)21(19)32-3)22(26)25-11-10-23(15-25,9-4-12-33(27,28)29)17-5-7-18(24)8-6-17/h5-8,13-14H,4,9-12,15H2,1-3H3,(H,27,28,29).
What are the key properties of 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid?
3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid has a molecular weight of 498.00 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 86753243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).