methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate

C17H24Cl2N2O4S — CID 44602038

IUPACmethyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C17H24Cl2N2O4S/c1-13(17(22)25-2)21(12-14-5-6-15(18)16(19)11-14)26(23,24)10-9-20-7-3-4-8-20/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVYQCJHLEXJJAKH-ZDUSSCGKSA-N
MW423.36 g/mol
LogP2.78
Rot. Bonds8

About methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate

methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate (PubChem CID 44602038) has the molecular formula C17H24Cl2N2O4S and a molecular weight of 423.36 g/mol. Its IUPAC name is methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate
PubChem CID44602038
Molecular FormulaC17H24Cl2N2O4S
Molecular Weight423.36 g/mol
Exact Mass422.08
IUPAC Namemethyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCCC1
InChIInChI=1S/C17H24Cl2N2O4S/c1-13(17(22)25-2)21(12-14-5-6-15(18)16(19)11-14)26(23,24)10-9-20-7-3-4-8-20/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m0/s1
InChIKeyVYQCJHLEXJJAKH-ZDUSSCGKSA-N
XLogP2.78
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate
CID 44825375
1-pyrrolidin-1-ylethyl 2-(3,4-dichlorophenyl)acetate
CID 67128440
2-acetamido-N-[2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]acetamide
CID 60600929
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-piperidin-1-ylpropan-1-amine
CID 54462268
2-amino-N-[2-(3,4-dichlorophenyl)ethyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 10337537
N-[(3,4-dichlorophenyl)methyl]-5-methylsulfonyl-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine
CID 146125701
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
1-[2-(3,4-dichlorophenyl)ethyl]-4-(2-pyrrolidin-1-ylethyl)piperazine
CID 558444
2-(3,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethyl)phenyl]acetamide
CID 60575166
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate (CID 44602038) is methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate is COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCN1CCCC1.
What is the InChIKey of methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate?
The InChIKey is VYQCJHLEXJJAKH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4S/c1-13(17(22)25-2)21(12-14-5-6-15(18)16(19)11-14)26(23,24)10-9-20-7-3-4-8-20/h5-6,11,13H,3-4,7-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate?
methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate has a molecular weight of 423.36 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethylsulfonyl)amino]propanoate is sourced from PubChem (CID 44602038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).