ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate

C18H25ClN2O5S — CID 2967331

IUPACethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H25ClN2O5S/c1-3-26-18(23)15-8-10-20(11-9-15)17(22)13-21(27(2,24)25)12-14-4-6-16(19)7-5-14/h4-7,15H,3,8-13H2,1-2H3
InChIKeyCEVCMJIVJHMXNP-UHFFFAOYSA-N
MW416.93 g/mol
LogP1.90
Rot. Bonds7

About ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate (PubChem CID 2967331) has the molecular formula C18H25ClN2O5S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
PubChem CID2967331
Molecular FormulaC18H25ClN2O5S
Molecular Weight416.93 g/mol
Exact Mass416.12
IUPAC Nameethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H25ClN2O5S/c1-3-26-18(23)15-8-10-20(11-9-15)17(22)13-21(27(2,24)25)12-14-4-6-16(19)7-5-14/h4-7,15H,3,8-13H2,1-2H3
InChIKeyCEVCMJIVJHMXNP-UHFFFAOYSA-N
XLogP1.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 21373370
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 126032460
N-[(4-chlorophenyl)methyl]-N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]methanesulfonamide
CID 7378847
ethyl 1-[2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]acetyl]piperidine-4-carboxylate
CID 21368070
ethyl 1-[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076440
N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]methanesulfonamide
CID 2228964
ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 3638449
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
CID 2950441
ethyl 1-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076344
ethyl 1-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076442
N-[(4-methoxyphenyl)methyl]-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 113151239

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate (CID 2967331) is ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(Cc2ccc(Cl)cc2)S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is CEVCMJIVJHMXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O5S/c1-3-26-18(23)15-8-10-20(11-9-15)17(22)13-21(27(2,24)25)12-14-4-6-16(19)7-5-14/h4-7,15H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 416.93 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2967331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).