(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine

C27H38N2O6S2 — CID 171349964

IUPAC(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CCOCOCC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38N2O6S2/c1-22-7-11-26(12-8-22)36(30,31)28-17-3-5-24(28)15-19-34-21-35-20-16-25-6-4-18-29(25)37(32,33)27-13-9-23(2)10-14-27/h7-14,24-25H,3-6,15-21H2,1-2H3/t24-,25-/m0/s1
InChIKeyDWHCQUVIDXYJGT-DQEYMECFSA-N
MW550.74 g/mol
LogP4.08
Rot. Bonds12

About (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine

(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine (PubChem CID 171349964) has the molecular formula C27H38N2O6S2 and a molecular weight of 550.74 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
PubChem CID171349964
Molecular FormulaC27H38N2O6S2
Molecular Weight550.74 g/mol
Exact Mass550.22
IUPAC Name(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CCOCOCC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38N2O6S2/c1-22-7-11-26(12-8-22)36(30,31)28-17-3-5-24(28)15-19-34-21-35-20-16-25-6-4-18-29(25)37(32,33)27-13-9-23(2)10-14-27/h7-14,24-25H,3-6,15-21H2,1-2H3/t24-,25-/m0/s1
InChIKeyDWHCQUVIDXYJGT-DQEYMECFSA-N
XLogP4.08
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-(4-methylphenyl)sulfonyl-2-[2-[2-[1-(4-methylphenyl)sulfonylazetidin-2-yl]ethoxy]ethyl]azetidine
CID 165355383
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-(iodomethyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 15038479
(2R)-1-(4-methylphenyl)sulfonyl-2-(3-phenylmethoxypropyl)piperidine
CID 134838395
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
(2R)-1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-2-ol
CID 102214953
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
(2S)-1-(4-methylphenyl)sulfonyl-2-prop-2-enylpiperidine
CID 101399954
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine?
The IUPAC name of (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine (CID 171349964) is (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine.
What is the SMILES notation for (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine?
The canonical SMILES for (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CCOCOCC[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine?
The InChIKey is DWHCQUVIDXYJGT-DQEYMECFSA-N. The full InChI is InChI=1S/C27H38N2O6S2/c1-22-7-11-26(12-8-22)36(30,31)28-17-3-5-24(28)15-19-34-21-35-20-16-25-6-4-18-29(25)37(32,33)27-13-9-23(2)10-14-27/h7-14,24-25H,3-6,15-21H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine?
(2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine has a molecular weight of 550.74 g/mol, XLogP of 4.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)sulfonyl-2-[2-[2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethoxymethoxy]ethyl]pyrrolidine is sourced from PubChem (CID 171349964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).