methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate

C22H28N2O4S — CID 71130531

IUPACmethyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-3-14-24(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29(26,27)23-16-22(25)28-2/h5-12,17,23H,3-4,13-16H2,1-2H3/t17-/m1/s1
InChIKeySYFVCILCVBDQIK-QGZVFWFLSA-N
MW416.54 g/mol
LogP2.83
Rot. Bonds8

About methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate

methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate (PubChem CID 71130531) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
PubChem CID71130531
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-17-4-3-14-24(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29(26,27)23-16-22(25)28-2/h5-12,17,23H,3-4,13-16H2,1-2H3/t17-/m1/s1
InChIKeySYFVCILCVBDQIK-QGZVFWFLSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
N-[(3,5-dichlorophenyl)methyl]-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68596147
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
N-[1-(hydroxymethyl)cyclopentyl]-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 143604429
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate?
The IUPAC name of methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate (CID 71130531) is methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate?
The canonical SMILES for methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate?
The InChIKey is SYFVCILCVBDQIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-17-4-3-14-24(17)15-13-18-5-7-19(8-6-18)20-9-11-21(12-10-20)29(26,27)23-16-22(25)28-2/h5-12,17,23H,3-4,13-16H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate?
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate has a molecular weight of 416.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate is sourced from PubChem (CID 71130531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).