ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate

C25H32N2O7S — CID 3638449

IUPACethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C25H32N2O7S/c1-4-34-25(29)20-12-14-26(15-13-20)24(28)18-27(17-19-8-6-5-7-9-19)35(30,31)23-16-21(32-2)10-11-22(23)33-3/h5-11,16,20H,4,12-15,17-18H2,1-3H3
InChIKeyQIKYJXIBYHIJOD-UHFFFAOYSA-N
MW504.61 g/mol
LogP2.70
Rot. Bonds10

About ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate (PubChem CID 3638449) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
PubChem CID3638449
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Nameethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)CC1
InChIInChI=1S/C25H32N2O7S/c1-4-34-25(29)20-12-14-26(15-13-20)24(28)18-27(17-19-8-6-5-7-9-19)35(30,31)23-16-21(32-2)10-11-22(23)33-3/h5-11,16,20H,4,12-15,17-18H2,1-3H3
InChIKeyQIKYJXIBYHIJOD-UHFFFAOYSA-N
XLogP2.70
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
CID 45375569
ethyl 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
CID 3488017
1-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014254
1-[2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014237
N-benzyl-2-methoxy-5-methyl-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2217894
N-benzyl-2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylbenzenesulfonamide
CID 3954808
N-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]-N-butan-2-ylacetamide
CID 4693114
ethyl 1-[2-[(4-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate
CID 21373370
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331
ethyl 1-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 1076344
5-chloro-2-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934374

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate (CID 3638449) is ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(Cc2ccccc2)S(=O)(=O)c2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is QIKYJXIBYHIJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-4-34-25(29)20-12-14-26(15-13-20)24(28)18-27(17-19-8-6-5-7-9-19)35(30,31)23-16-21(32-2)10-11-22(23)33-3/h5-11,16,20H,4,12-15,17-18H2,1-3H3.
What are the key properties of ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 3638449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).