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

C24H29ClN2O6S — CID 30130897

IUPACethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H29ClN2O6S/c1-3-32-24(29)18-12-14-26(15-13-18)23(28)17-33-21-10-8-20(9-11-21)27(34(2,30)31)16-19-6-4-5-7-22(19)25/h4-11,18H,3,12-17H2,1-2H3
InChIKeyKLHKDXUQPRXVDC-UHFFFAOYSA-N
MW509.02 g/mol
LogP3.49
Rot. Bonds9

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

ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate (PubChem CID 30130897) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
PubChem CID30130897
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Nameethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C24H29ClN2O6S/c1-3-32-24(29)18-12-14-26(15-13-18)23(28)17-33-21-10-8-20(9-11-21)27(34(2,30)31)16-19-6-4-5-7-22(19)25/h4-11,18H,3,12-17H2,1-2H3
InChIKeyKLHKDXUQPRXVDC-UHFFFAOYSA-N
XLogP3.49
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[2-[4-[[methyl(methylsulfonyl)amino]methyl]phenoxy]acetyl]piperidine-4-carboxylate
CID 21368070
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-cycloheptylacetamide
CID 30130647
ethyl 1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carboxylate
CID 1082805
N-benzyl-N-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethoxy]phenyl]methanesulfonamide
CID 30129117
N,N-dibenzyl-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888618
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 30130962
ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
CID 30130866
ethyl 4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoate
CID 1281132
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
N-(2-chlorophenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130762
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
N-[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]phenyl]-N-[(2-fluorophenyl)methyl]methanesulfonamide
CID 30131376

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate (CID 30130897) is ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COc2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate?
The InChIKey is KLHKDXUQPRXVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O6S/c1-3-32-24(29)18-12-14-26(15-13-18)23(28)17-33-21-10-8-20(9-11-21)27(34(2,30)31)16-19-6-4-5-7-22(19)25/h4-11,18H,3,12-17H2,1-2H3.
What are the key properties of ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate has a molecular weight of 509.02 g/mol, XLogP of 3.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 30130897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).