N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide

C25H37N3O3S — CID 19696631

IUPACN,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(CNC2CCCNC2c2ccccc2)c1
InChIInChI=1S/C25H37N3O3S/c1-5-28(6-2)32(29,30)22-14-15-24(31-19(3)4)21(17-22)18-27-23-13-10-16-26-25(23)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,19,23,25-27H,5-6,10,13,16,18H2,1-4H3
InChIKeyJLHYTSQAAGIIAH-UHFFFAOYSA-N
MW459.66 g/mol
LogP4.09
Rot. Bonds10

About N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide

N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 19696631) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide
PubChem CID19696631
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(CNC2CCCNC2c2ccccc2)c1
InChIInChI=1S/C25H37N3O3S/c1-5-28(6-2)32(29,30)22-14-15-24(31-19(3)4)21(17-22)18-27-23-13-10-16-26-25(23)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,19,23,25-27H,5-6,10,13,16,18H2,1-4H3
InChIKeyJLHYTSQAAGIIAH-UHFFFAOYSA-N
XLogP4.09
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide (CID 19696631) is N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(CNC2CCCNC2c2ccccc2)c1.
What is the InChIKey of N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is JLHYTSQAAGIIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-5-28(6-2)32(29,30)22-14-15-24(31-19(3)4)21(17-22)18-27-23-13-10-16-26-25(23)20-11-8-7-9-12-20/h7-9,11-12,14-15,17,19,23,25-27H,5-6,10,13,16,18H2,1-4H3.
What are the key properties of N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide?
N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 459.66 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[(2-phenylpiperidin-3-yl)amino]methyl]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 19696631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).