(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine

C15H23NO2S — CID 16663486

IUPAC(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)15-10-7-13(4)16(15)19(17,18)14-8-5-12(3)6-9-14/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1
InChIKeyDQKAKEJYBINJGA-DZGCQCFKSA-N
MW281.42 g/mol
LogP3.19
Rot. Bonds3

About (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine

(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine (PubChem CID 16663486) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
PubChem CID16663486
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2[C@@H](C(C)C)CC[C@@H]2C)cc1
InChIInChI=1S/C15H23NO2S/c1-11(2)15-10-7-13(4)16(15)19(17,18)14-8-5-12(3)6-9-14/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1
InChIKeyDQKAKEJYBINJGA-DZGCQCFKSA-N
XLogP3.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5R)-1-(4-methoxyphenyl)sulfonyl-2-methyl-5-propan-2-ylpyrrolidine
CID 16663379
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
(2S,5S)-1-(4-fluorophenyl)sulfonyl-2-(1-methoxyethyl)-5-methylpyrrolidine
CID 140922101
(2,5-dimethylpyrrolidin-1-yl)-dihydroxy-(4-methylphenyl)-λ4-sulfane
CID 58347004
2,3-dimethyl-1-(4-methylphenyl)sulfonylaziridine
CID 11218386
(2S,5S)-2-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407869
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628
(2R,5S)-2-methyl-1-(4-methylphenyl)sulfonyl-5-(1-phenylethenyl)pyrrolidine
CID 100958577
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
4-methyl-1-(4-methylphenyl)sulfonyl-3-methylsulfonyl-2-propan-2-ylimidazolidine
CID 17371171

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The IUPAC name of (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine (CID 16663486) is (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The canonical SMILES for (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine is Cc1ccc(S(=O)(=O)N2[C@@H](C(C)C)CC[C@@H]2C)cc1.
What is the InChIKey of (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine?
The InChIKey is DQKAKEJYBINJGA-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)15-10-7-13(4)16(15)19(17,18)14-8-5-12(3)6-9-14/h5-6,8-9,11,13,15H,7,10H2,1-4H3/t13-,15+/m0/s1.
What are the key properties of (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine?
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine has a molecular weight of 281.42 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine is sourced from PubChem (CID 16663486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).