(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid

C18H17Cl2NO4S — CID 69352437

IUPAC(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H](c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-18(17(22)23)16(12-5-3-2-4-6-12)7-8-21(18)26(24,25)15-10-13(19)9-14(20)11-15/h2-6,9-11,16H,7-8H2,1H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyLRJPTSOTAOLKHU-WMZOPIPTSA-N
MW414.31 g/mol
LogP4.01
Rot. Bonds4

About (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid

(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid (PubChem CID 69352437) has the molecular formula C18H17Cl2NO4S and a molecular weight of 414.31 g/mol. Its IUPAC name is (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
PubChem CID69352437
Molecular FormulaC18H17Cl2NO4S
Molecular Weight414.31 g/mol
Exact Mass413.03
IUPAC Name(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@H](c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2NO4S/c1-18(17(22)23)16(12-5-3-2-4-6-12)7-8-21(18)26(24,25)15-10-13(19)9-14(20)11-15/h2-6,9-11,16H,7-8H2,1H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyLRJPTSOTAOLKHU-WMZOPIPTSA-N
XLogP4.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid (CID 69352437) is (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)[C@H](c2ccccc2)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is LRJPTSOTAOLKHU-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H17Cl2NO4S/c1-18(17(22)23)16(12-5-3-2-4-6-12)7-8-21(18)26(24,25)15-10-13(19)9-14(20)11-15/h2-6,9-11,16H,7-8H2,1H3,(H,22,23)/t16-,18-/m0/s1.
What are the key properties of (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid?
(2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 414.31 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-3-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69352437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).