(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine

C23H31NO3S — CID 134957535

IUPAC(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CCCCCOCc2ccccc2)cc1
InChIInChI=1S/C23H31NO3S/c1-20-13-15-23(16-14-20)28(25,26)24-17-8-12-22(24)11-6-3-7-18-27-19-21-9-4-2-5-10-21/h2,4-5,9-10,13-16,22H,3,6-8,11-12,17-19H2,1H3/t22-/m1/s1
InChIKeyNZWVBINHLRGCJT-JOCHJYFZSA-N
MW401.57 g/mol
LogP4.93
Rot. Bonds10

About (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine

(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine (PubChem CID 134957535) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine
PubChem CID134957535
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2CCCCCOCc2ccccc2)cc1
InChIInChI=1S/C23H31NO3S/c1-20-13-15-23(16-14-20)28(25,26)24-17-8-12-22(24)11-6-3-7-18-27-19-21-9-4-2-5-10-21/h2,4-5,9-10,13-16,22H,3,6-8,11-12,17-19H2,1H3/t22-/m1/s1
InChIKeyNZWVBINHLRGCJT-JOCHJYFZSA-N
XLogP4.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine?
The IUPAC name of (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine (CID 134957535) is (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine.
What is the SMILES notation for (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine?
The canonical SMILES for (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2CCCCCOCc2ccccc2)cc1.
What is the InChIKey of (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine?
The InChIKey is NZWVBINHLRGCJT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-20-13-15-23(16-14-20)28(25,26)24-17-8-12-22(24)11-6-3-7-18-27-19-21-9-4-2-5-10-21/h2,4-5,9-10,13-16,22H,3,6-8,11-12,17-19H2,1H3/t22-/m1/s1.
What are the key properties of (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine?
(2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine has a molecular weight of 401.57 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-methylphenyl)sulfonyl-2-(5-phenylmethoxypentyl)pyrrolidine is sourced from PubChem (CID 134957535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).