(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid

C17H14Cl2INO4S — CID 69351376

IUPAC(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(I)cc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2INO4S/c18-11-7-12(19)9-14(8-11)26(24,25)21-6-5-15(16(21)17(22)23)10-1-3-13(20)4-2-10/h1-4,7-9,15-16H,5-6H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyXASXOMAUIVYQSF-CVEARBPZSA-N
MW526.18 g/mol
LogP4.23
Rot. Bonds4

About (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid

(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 69351376) has the molecular formula C17H14Cl2INO4S and a molecular weight of 526.18 g/mol. Its IUPAC name is (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid
PubChem CID69351376
Molecular FormulaC17H14Cl2INO4S
Molecular Weight526.18 g/mol
Exact Mass524.91
IUPAC Name(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccc(I)cc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H14Cl2INO4S/c18-11-7-12(19)9-14(8-11)26(24,25)21-6-5-15(16(21)17(22)23)10-1-3-13(20)4-2-10/h1-4,7-9,15-16H,5-6H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyXASXOMAUIVYQSF-CVEARBPZSA-N
XLogP4.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.18
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-1-(3,5-dichlorophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylic acid
CID 20828609
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260963
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 124573759
1-(3-chloro-4-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070090
(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
CID 69352437
1-(3,5-dichlorophenyl)sulfonyl-2-methylpiperidine
CID 21364435
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293375
1-(3,5-dichlorophenyl)sulfonyl-4-methyl-2-phenylpiperazine
CID 46820976
1-(3,5-dichlorophenyl)sulfonyl-2-methylpyrrolidine-2,3-dicarboxylic acid
CID 22324512
1-(3,5-dichlorophenyl)sulfonyl-2,3-dimethylpiperazine
CID 120726080

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid (CID 69351376) is (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccc(I)cc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XASXOMAUIVYQSF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H14Cl2INO4S/c18-11-7-12(19)9-14(8-11)26(24,25)21-6-5-15(16(21)17(22)23)10-1-3-13(20)4-2-10/h1-4,7-9,15-16H,5-6H2,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid?
(2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 526.18 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(3,5-dichlorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69351376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).