N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide

C22H28N2O5S — CID 16810191

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H28N2O5S/c1-15-10-16(2)22(17(3)11-15)30(25,26)23-13-19(24-6-8-27-9-7-24)18-4-5-20-21(12-18)29-14-28-20/h4-5,10-12,19,23H,6-9,13-14H2,1-3H3
InChIKeyQTKISAWFEHVDFT-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.69
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 16810191) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID16810191
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c(C)c1
InChIInChI=1S/C22H28N2O5S/c1-15-10-16(2)22(17(3)11-15)30(25,26)23-13-19(24-6-8-27-9-7-24)18-4-5-20-21(12-18)29-14-28-20/h4-5,10-12,19,23H,6-9,13-14H2,1-3H3
InChIKeyQTKISAWFEHVDFT-UHFFFAOYSA-N
XLogP2.69
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
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]-5-fluoro-2-methoxybenzenesulfonamide
CID 30673567
2,4,6-trimethyl-N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 31463096
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-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2-phenylethanesulfonamide;hydrochloride
CID 52985988
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-2-methoxy-5-methylbenzenesulfonamide
CID 30634002
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7285809
3-(1,3-benzodioxol-5-yl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765503
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 9125340
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3,3-dimethylbutanamide
CID 7285774

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide (CID 16810191) is N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCC(c2ccc3c(c2)OCO3)N2CCOCC2)c(C)c1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is QTKISAWFEHVDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-15-10-16(2)22(17(3)11-15)30(25,26)23-13-19(24-6-8-27-9-7-24)18-4-5-20-21(12-18)29-14-28-20/h4-5,10-12,19,23H,6-9,13-14H2,1-3H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 2.69, 6 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]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 16810191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).