4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide

C18H32N3O5PS — CID 89231816

IUPAC4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCCOP(=O)(CCN1CCC(N(C)S(=O)(=O)c2ccc(N)cc2)CC1)OCC
InChIInChI=1S/C18H32N3O5PS/c1-4-25-27(22,26-5-2)15-14-21-12-10-17(11-13-21)20(3)28(23,24)18-8-6-16(19)7-9-18/h6-9,17H,4-5,10-15,19H2,1-3H3
InChIKeySBJZYTSAQLVOMD-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.62
Rot. Bonds10

About 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide

4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 89231816) has the molecular formula C18H32N3O5PS and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide
PubChem CID89231816
Molecular FormulaC18H32N3O5PS
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCCOP(=O)(CCN1CCC(N(C)S(=O)(=O)c2ccc(N)cc2)CC1)OCC
InChIInChI=1S/C18H32N3O5PS/c1-4-25-27(22,26-5-2)15-14-21-12-10-17(11-13-21)20(3)28(23,24)18-8-6-16(19)7-9-18/h6-9,17H,4-5,10-15,19H2,1-3H3
InChIKeySBJZYTSAQLVOMD-UHFFFAOYSA-N
XLogP2.62
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide (CID 89231816) is 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide is CCOP(=O)(CCN1CCC(N(C)S(=O)(=O)c2ccc(N)cc2)CC1)OCC.
What is the InChIKey of 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is SBJZYTSAQLVOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3O5PS/c1-4-25-27(22,26-5-2)15-14-21-12-10-17(11-13-21)20(3)28(23,24)18-8-6-16(19)7-9-18/h6-9,17H,4-5,10-15,19H2,1-3H3.
What are the key properties of 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide?
4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 433.51 g/mol, XLogP of 2.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-(2-diethoxyphosphorylethyl)piperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 89231816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).