methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

C18H23ClN2O5S — CID 95118069

IUPACmethyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN2O5S/c1-26-18(23)13-8-11-20(12-9-13)17(22)16-3-2-10-21(16)27(24,25)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyNGMHXNZWAWNKCO-INIZCTEOSA-N
MW414.91 g/mol
LogP1.90
Rot. Bonds4

About methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate

methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (PubChem CID 95118069) has the molecular formula C18H23ClN2O5S and a molecular weight of 414.91 g/mol. Its IUPAC name is methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
PubChem CID95118069
Molecular FormulaC18H23ClN2O5S
Molecular Weight414.91 g/mol
Exact Mass414.10
IUPAC Namemethyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H23ClN2O5S/c1-26-18(23)13-8-11-20(12-9-13)17(22)16-3-2-10-21(16)27(24,25)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t16-/m0/s1
InChIKeyNGMHXNZWAWNKCO-INIZCTEOSA-N
XLogP1.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534266
ethyl 1-[(3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 126234271
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
methyl 1-[(3S)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40899596
methyl 1-[(3S)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate
CID 40947352

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate (CID 95118069) is methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is NGMHXNZWAWNKCO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23ClN2O5S/c1-26-18(23)13-8-11-20(12-9-13)17(22)16-3-2-10-21(16)27(24,25)15-6-4-14(19)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate?
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 414.91 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 95118069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).