(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

C25H27NO3S — CID 156596317

IUPAC(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-20-14-16-24(17-15-20)30(27,28)26-18-8-13-23(26)19-29-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3/t23-/m0/s1
InChIKeyRZPGOWDSHPYVLZ-QHCPKHFHSA-N
MW421.56 g/mol
LogP4.95
Rot. Bonds7

About (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine

(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 156596317) has the molecular formula C25H27NO3S and a molecular weight of 421.56 g/mol. Its IUPAC name is (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID156596317
Molecular FormulaC25H27NO3S
Molecular Weight421.56 g/mol
Exact Mass421.17
IUPAC Name(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H27NO3S/c1-20-14-16-24(17-15-20)30(27,28)26-18-8-13-23(26)19-29-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3/t23-/m0/s1
InChIKeyRZPGOWDSHPYVLZ-QHCPKHFHSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 1-[(4-methylphenyl)sulfonyl]prolinate
CID 2968798
benzyl 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 53384073
4-((2-Fluorophenyl)sulfonyl)-2-phenylmorpholine
CID 16895234
3-[Bis(4-fluorophenyl)methoxy]-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]octane
CID 44357565
(2S)-1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethoxymethyl)pyrrolidine
CID 171353800
{1-[(4-Methylphenyl)sulfonyl]-2-pyrrolidinyl}(diphenyl)methanol
CID 6547133
Acetic Acid (1S,2R)-2-[N-Benzyl-N-(mesitylenesulfonyl)amino]-1-phenylpropyl Ester
CID 10906725
2-(4-Fluorophenyl)-4-tosylmorpholine
CID 42949939
(2R,3S)-2-(4-fluorophenyl)-6-methyl-4-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2,3-dihydro-1,4-oxazine
CID 60154252
(2R,3S)-2-(4-fluorophenyl)-3,6-dimethyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 60154323
(6S,10R)-10-(4-fluorophenyl)-4-(4-methylphenyl)sulfonyl-1,9-dioxa-4-azaspiro[5.5]undecane
CID 134949523
(2R,4R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidine
CID 134954820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine (CID 156596317) is (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CCC[C@H]2COC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is RZPGOWDSHPYVLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27NO3S/c1-20-14-16-24(17-15-20)30(27,28)26-18-8-13-23(26)19-29-25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,23,25H,8,13,18-19H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 421.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzhydryloxymethyl)-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 156596317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).