ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate

C19H28N2O6S — CID 2971665

IUPACethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C19H28N2O6S/c1-5-27-19(23)15-8-10-21(11-9-15)18(22)13-20(3)28(24,25)17-12-14(2)6-7-16(17)26-4/h6-7,12,15H,5,8-11,13H2,1-4H3
InChIKeyAUKFXNKEWOXYBB-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.43
Rot. Bonds7

About ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate (PubChem CID 2971665) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
PubChem CID2971665
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Nameethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1
InChIInChI=1S/C19H28N2O6S/c1-5-27-19(23)15-8-10-21(11-9-15)18(22)13-20(3)28(24,25)17-12-14(2)6-7-16(17)26-4/h6-7,12,15H,5,8-11,13H2,1-4H3
InChIKeyAUKFXNKEWOXYBB-UHFFFAOYSA-N
XLogP1.43
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate (CID 2971665) is ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN(C)S(=O)(=O)c2cc(C)ccc2OC)CC1.
What is the InChIKey of ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate?
The InChIKey is AUKFXNKEWOXYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-5-27-19(23)15-8-10-21(11-9-15)18(22)13-20(3)28(24,25)17-12-14(2)6-7-16(17)26-4/h6-7,12,15H,5,8-11,13H2,1-4H3.
What are the key properties of ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2971665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).