(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine

C20H25NO4S — CID 171353800

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2COCOCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-17-9-11-20(12-10-17)26(22,23)21-13-5-8-19(21)15-25-16-24-14-18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-/m0/s1
InChIKeyBMDAVMWATXFXTR-IBGZPJMESA-N
MW375.49 g/mol
LogP3.34
Rot. Bonds8

About (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine

(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine (PubChem CID 171353800) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
PubChem CID171353800
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2COCOCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4S/c1-17-9-11-20(12-10-17)26(22,23)21-13-5-8-19(21)15-25-16-24-14-18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-/m0/s1
InChIKeyBMDAVMWATXFXTR-IBGZPJMESA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine (CID 171353800) is (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2COCOCc2ccccc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine?
The InChIKey is BMDAVMWATXFXTR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO4S/c1-17-9-11-20(12-10-17)26(22,23)21-13-5-8-19(21)15-25-16-24-14-18-6-3-2-4-7-18/h2-4,6-7,9-12,19H,5,8,13-16H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine?
(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine has a molecular weight of 375.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine is sourced from PubChem (CID 171353800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).