[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C20H27ClN2O6S — CID 4204055

IUPAC[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1
InChIInChI=1S/C20H27ClN2O6S/c21-14-7-9-17(10-8-14)30(27,28)23-12-16(24)11-18(23)20(26)29-13-19(25)22-15-5-3-1-2-4-6-15/h7-10,15-16,18,24H,1-6,11-13H2,(H,22,25)
InChIKeyBVEUTZLWBKHCLT-UHFFFAOYSA-N
MW458.96 g/mol
LogP1.85
Rot. Bonds6

About [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 4204055) has the molecular formula C20H27ClN2O6S and a molecular weight of 458.96 g/mol. Its IUPAC name is [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID4204055
Molecular FormulaC20H27ClN2O6S
Molecular Weight458.96 g/mol
Exact Mass458.13
IUPAC Name[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1
InChIInChI=1S/C20H27ClN2O6S/c21-14-7-9-17(10-8-14)30(27,28)23-12-16(24)11-18(23)20(26)29-13-19(25)22-15-5-3-1-2-4-6-15/h7-10,15-16,18,24H,1-6,11-13H2,(H,22,25)
InChIKeyBVEUTZLWBKHCLT-UHFFFAOYSA-N
XLogP1.85
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.96
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 15945120
[2-(cycloheptylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 16196861
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11920323
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 24980610
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2438342
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 24980040
Methyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 4874841
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2438345
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4621480
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 4564621
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2362274
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 2362276

Frequently Asked Questions

What is the IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 4204055) is [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is O=C(COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1)NC1CCCCCC1.
What is the InChIKey of [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BVEUTZLWBKHCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O6S/c21-14-7-9-17(10-8-14)30(27,28)23-12-16(24)11-18(23)20(26)29-13-19(25)22-15-5-3-1-2-4-6-15/h7-10,15-16,18,24H,1-6,11-13H2,(H,22,25).
What are the key properties of [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 458.96 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cycloheptylamino)-2-oxoethyl] 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 4204055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).