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

Name: (2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₅NO₄S — CID 171353800

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 CID	171353800
Molecular Formula	C₂₀H₂₅NO₄S
Molecular Weight	375.49 g/mol
Exact Mass	375.15
IUPAC Name	(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
SMILES	Cc1ccc(S(=O)(=O)N2CCC[C@H]2COCOCc2ccccc2)cc1
InChI	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
InChIKey	BMDAVMWATXFXTR-IBGZPJMESA-N
XLogP	3.34
TPSA	55.84 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	8
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.49
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 171353800 — identifiers, structure, computed properties (public domain)

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