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

C22H29ClN2O5S — CID 52985984

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1.Cl
InChIInChI=1S/C22H28N2O5S.ClH/c1-16(2)17-3-6-19(7-4-17)30(25,26)23-14-20(24-9-11-27-12-10-24)18-5-8-21-22(13-18)29-15-28-21;/h3-8,13,16,20,23H,9-12,14-15H2,1-2H3;1H
InChIKeyXDCHLEZSBWDAHO-UHFFFAOYSA-N
MW469.00 g/mol
LogP3.31
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (PubChem CID 52985984) has the molecular formula C22H29ClN2O5S and a molecular weight of 469.00 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
PubChem CID52985984
Molecular FormulaC22H29ClN2O5S
Molecular Weight469.00 g/mol
Exact Mass468.15
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
SMILESCC(C)c1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1.Cl
InChIInChI=1S/C22H28N2O5S.ClH/c1-16(2)17-3-6-19(7-4-17)30(25,26)23-14-20(24-9-11-27-12-10-24)18-5-8-21-22(13-18)29-15-28-21;/h3-8,13,16,20,23H,9-12,14-15H2,1-2H3;1H
InChIKeyXDCHLEZSBWDAHO-UHFFFAOYSA-N
XLogP3.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 30673568
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
CID 16810191
2-(1,3-benzodioxol-5-yl)-N-(ethylsulfamoyl)-2-morpholin-4-ylethanamine
CID 110626613
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-4-fluorobenzenesulfonamide
CID 30674112
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-5-fluoro-2-methoxybenzenesulfonamide
CID 30673567
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
CID 52985988
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528
4-fluoro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 42912963
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-sulfonamide
CID 42344402
N-[(2S)-2-morpholin-4-yl-2-phenylethyl]benzenesulfonamide
CID 746168
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
N-(2-morpholin-4-ylpropyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 43064539

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride (CID 52985984) is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride is CC(C)c1ccc(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)cc1.Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
The InChIKey is XDCHLEZSBWDAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S.ClH/c1-16(2)17-3-6-19(7-4-17)30(25,26)23-14-20(24-9-11-27-12-10-24)18-5-8-21-22(13-18)29-15-28-21;/h3-8,13,16,20,23H,9-12,14-15H2,1-2H3;1H.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride?
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride has a molecular weight of 469.00 g/mol, XLogP of 3.31, 7 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]-4-propan-2-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 52985984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).