(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid

C18H23ClN2O5S — CID 68500402

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H23ClN2O5S/c1-20-8-6-12(7-9-20)17(22)21-11-13(10-15(21)18(23)24)27(25,26)16-5-3-2-4-14(16)19/h2-5,12-13,15H,6-11H2,1H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyONHSLJBCMCMRRK-HIFRSBDPSA-N
MW414.91 g/mol
LogP1.51
Rot. Bonds4

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 68500402) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID68500402
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)O)CC1
InChIInChI=1S/C18H23ClN2O5S/c1-20-8-6-12(7-9-20)17(22)21-11-13(10-15(21)18(23)24)27(25,26)16-5-3-2-4-14(16)19/h2-5,12-13,15H,6-11H2,1H3,(H,23,24)/t13-,15+/m1/s1
InChIKeyONHSLJBCMCMRRK-HIFRSBDPSA-N
XLogP1.51
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 68500402) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid is CN1CCC(C(=O)N2C[C@H](S(=O)(=O)c3ccccc3Cl)C[C@H]2C(=O)O)CC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ONHSLJBCMCMRRK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c1-20-8-6-12(7-9-20)17(22)21-11-13(10-15(21)18(23)24)27(25,26)16-5-3-2-4-14(16)19/h2-5,12-13,15H,6-11H2,1H3,(H,23,24)/t13-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 414.91 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(1-methylpiperidine-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68500402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).