methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate

C16H21ClN2O5S — CID 2428916

IUPACmethyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C16H21ClN2O5S/c1-10-8-14(11(2)7-12(10)17)25(22,23)19-6-4-5-13(19)16(21)18-9-15(20)24-3/h7-8,13H,4-6,9H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyBGIZWGHFHFGAHI-ZDUSSCGKSA-N
MW388.87 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate

methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate (PubChem CID 2428916) has the molecular formula C16H21ClN2O5S and a molecular weight of 388.87 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
PubChem CID2428916
Molecular FormulaC16H21ClN2O5S
Molecular Weight388.87 g/mol
Exact Mass388.09
IUPAC Namemethyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C
InChIInChI=1S/C16H21ClN2O5S/c1-10-8-14(11(2)7-12(10)17)25(22,23)19-6-4-5-13(19)16(21)18-9-15(20)24-3/h7-8,13H,4-6,9H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyBGIZWGHFHFGAHI-ZDUSSCGKSA-N
XLogP1.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

methyl (2S,4S)-1-[(2R)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124797707
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2R)-1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 120606502
N-cyclopropyl-1-(4,5-dimethoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 42955237
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
3-[1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidin-2-yl]propanoic acid
CID 57436799
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
(2S)-N-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 110285844
(2R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 50829125
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
1-(4-chloro-2-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate (CID 2428916) is methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate is COC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1C.
What is the InChIKey of methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
The InChIKey is BGIZWGHFHFGAHI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN2O5S/c1-10-8-14(11(2)7-12(10)17)25(22,23)19-6-4-5-13(19)16(21)18-9-15(20)24-3/h7-8,13H,4-6,9H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate?
methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 388.87 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 2428916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).