[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

C20H26N2O5S — CID 119052771

IUPAC[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(OC)c(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C20H26N2O5S/c1-25-16-9-18(26-2)20(19(10-16)27-3)28(23,24)22-12-15(11-21)17(13-22)14-7-5-4-6-8-14/h4-10,15,17H,11-13,21H2,1-3H3/t15-,17+/m1/s1
InChIKeyAOJXOCLVABNNIP-WBVHZDCISA-N
MW406.50 g/mol
LogP2.08
Rot. Bonds7

About [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine

[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 119052771) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID119052771
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(OC)c(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C20H26N2O5S/c1-25-16-9-18(26-2)20(19(10-16)27-3)28(23,24)22-12-15(11-21)17(13-22)14-7-5-4-6-8-14/h4-10,15,17H,11-13,21H2,1-3H3/t15-,17+/m1/s1
InChIKeyAOJXOCLVABNNIP-WBVHZDCISA-N
XLogP2.08
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267
[(3R,4R)-1-(3,5-difluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766179
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
[(3R,4R)-1-(3-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765692
[(3R,4R)-1-(5-fluoro-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766020
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120894326
[(3R,4R)-1-(2,4-dichlorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765982
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120894325

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine (CID 119052771) is [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is COc1cc(OC)c(S(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c(OC)c1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is AOJXOCLVABNNIP-WBVHZDCISA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-25-16-9-18(26-2)20(19(10-16)27-3)28(23,24)22-12-15(11-21)17(13-22)14-7-5-4-6-8-14/h4-10,15,17H,11-13,21H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 406.50 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-(2,4,6-trimethoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 119052771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).