(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine

C24H25NO3S — CID 102182418

IUPAC(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25NO3S/c1-18-8-14-22(15-9-18)29(26,27)25-16-23(19-6-4-3-5-7-19)24(17-25)20-10-12-21(28-2)13-11-20/h3-15,23-24H,16-17H2,1-2H3/t23-,24+/m1/s1
InChIKeyMYQLQEGYBPTZEL-RPWUZVMVSA-N
MW407.54 g/mol
LogP4.58
Rot. Bonds5

About (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine

(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine (PubChem CID 102182418) has the molecular formula C24H25NO3S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
PubChem CID102182418
Molecular FormulaC24H25NO3S
Molecular Weight407.54 g/mol
Exact Mass407.16
IUPAC Name(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
SMILESCOc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C24H25NO3S/c1-18-8-14-22(15-9-18)29(26,27)25-16-23(19-6-4-3-5-7-19)24(17-25)20-10-12-21(28-2)13-11-20/h3-15,23-24H,16-17H2,1-2H3/t23-,24+/m1/s1
InChIKeyMYQLQEGYBPTZEL-RPWUZVMVSA-N
XLogP4.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
4-(4-methoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369123
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
(2S,4R)-3-(benzenesulfonyl)-2-(4-methoxyphenyl)-4-methyl-1-(4-methylphenyl)sulfonylimidazolidine
CID 28887671
(2S,3R)-2-ethenyl-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylazetidine
CID 102255866
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
CID 135053897
tert-butyl-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-diphenylsilane
CID 59053091
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
(2S,5S)-2-(4-methoxyphenyl)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 162407870

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine?
The IUPAC name of (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine (CID 102182418) is (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine.
What is the SMILES notation for (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine?
The canonical SMILES for (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine is COc1ccc([C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine?
The InChIKey is MYQLQEGYBPTZEL-RPWUZVMVSA-N. The full InChI is InChI=1S/C24H25NO3S/c1-18-8-14-22(15-9-18)29(26,27)25-16-23(19-6-4-3-5-7-19)24(17-25)20-10-12-21(28-2)13-11-20/h3-15,23-24H,16-17H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine?
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine has a molecular weight of 407.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine is sourced from PubChem (CID 102182418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).