[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol

C18H21NO3S — CID 11336503

IUPAC[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-7-10-17(11-8-14)23(21,22)19-16(13-20)9-12-18(19)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+/m0/s1
InChIKeySXCRSYMHHQLLJI-FUHWJXTLSA-N
MW331.44 g/mol
LogP2.88
Rot. Bonds4

About [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol

[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol (PubChem CID 11336503) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
PubChem CID11336503
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-7-10-17(11-8-14)23(21,22)19-16(13-20)9-12-18(19)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+/m0/s1
InChIKeySXCRSYMHHQLLJI-FUHWJXTLSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 22250435
2-(bromomethyl)-5-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102099481
3-[5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 10292985
(E)-2,3-difluorobut-2-enedioic acid;[5-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 175003256
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
(2R,3R,5S)-1,4-bis-(4-methylphenyl)sulfonyl-2,3,5-triphenylpiperazine
CID 134953521
2-(4-chlorobutyl)-5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 22250478
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
(2S,3R,5S)-3-fluoro-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-ol
CID 132521078
(3S,4S,5R)-5-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-ol
CID 141152631

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol (CID 11336503) is [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H](CO)CC[C@@H]2c2ccccc2)cc1.
What is the InChIKey of [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol?
The InChIKey is SXCRSYMHHQLLJI-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-7-10-17(11-8-14)23(21,22)19-16(13-20)9-12-18(19)15-5-3-2-4-6-15/h2-8,10-11,16,18,20H,9,12-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol?
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol has a molecular weight of 331.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 11336503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).