N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride

C21H27ClN2O5S — CID 52985988

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C21H26N2O5S.ClH/c24-29(25,13-8-17-4-2-1-3-5-17)22-15-19(23-9-11-26-12-10-23)18-6-7-20-21(14-18)28-16-27-20;/h1-7,14,19,22H,8-13,15-16H2;1H
InChIKeyGPEYRPUGTXGUIU-UHFFFAOYSA-N
MW454.98 g/mol
LogP2.37
Rot. Bonds8

About N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride

N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride (PubChem CID 52985988) has the molecular formula C21H27ClN2O5S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
PubChem CID52985988
Molecular FormulaC21H27ClN2O5S
Molecular Weight454.98 g/mol
Exact Mass454.13
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C21H26N2O5S.ClH/c24-29(25,13-8-17-4-2-1-3-5-17)22-15-19(23-9-11-26-12-10-23)18-6-7-20-21(14-18)28-16-27-20;/h1-7,14,19,22H,8-13,15-16H2;1H
InChIKeyGPEYRPUGTXGUIU-UHFFFAOYSA-N
XLogP2.37
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.98
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(ethylsulfamoyl)-2-morpholin-4-ylethanamine
CID 110626613
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16810191
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N'-phenyloxamide
CID 7285765
N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)-3-phenylpropane-1-sulfonamide
CID 112506427
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3,3-dimethylbutanamide
CID 7285774
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-phenylethanesulfonamide
CID 112506670
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-fluorobenzamide;hydrochloride
CID 52985976
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-(4-chlorophenyl)acetamide
CID 22583873

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride (CID 52985988) is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride is Cl.O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride?
The InChIKey is GPEYRPUGTXGUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S.ClH/c24-29(25,13-8-17-4-2-1-3-5-17)22-15-19(23-9-11-26-12-10-23)18-6-7-20-21(14-18)28-16-27-20;/h1-7,14,19,22H,8-13,15-16H2;1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride?
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride is sourced from PubChem (CID 52985988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).