2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

C18H28N2O5S — CID 155075583

IUPAC2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC(C)(C)C2CCNCC2)c(OC)cc1N
InChIInChI=1S/C18H28N2O5S/c1-5-26(22,23)16-10-13(15(24-4)11-14(16)19)17(21)25-18(2,3)12-6-8-20-9-7-12/h10-12,20H,5-9,19H2,1-4H3
InChIKeyAQSPVBXQOTWVGE-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.01
Rot. Bonds6

About 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate

2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate (PubChem CID 155075583) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
PubChem CID155075583
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate
SMILESCCS(=O)(=O)c1cc(C(=O)OC(C)(C)C2CCNCC2)c(OC)cc1N
InChIInChI=1S/C18H28N2O5S/c1-5-26(22,23)16-10-13(15(24-4)11-14(16)19)17(21)25-18(2,3)12-6-8-20-9-7-12/h10-12,20H,5-9,19H2,1-4H3
InChIKeyAQSPVBXQOTWVGE-UHFFFAOYSA-N
XLogP2.01
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate (CID 155075583) is 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate is CCS(=O)(=O)c1cc(C(=O)OC(C)(C)C2CCNCC2)c(OC)cc1N.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate?
The InChIKey is AQSPVBXQOTWVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-5-26(22,23)16-10-13(15(24-4)11-14(16)19)17(21)25-18(2,3)12-6-8-20-9-7-12/h10-12,20H,5-9,19H2,1-4H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate?
2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate has a molecular weight of 384.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 4-amino-5-ethylsulfonyl-2-methoxybenzoate is sourced from PubChem (CID 155075583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).