N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide

C23H29N3O6S — CID 45372151

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O6S/c1-3-26(33(28,29)20-7-5-19(30-2)6-8-20)16-23(27)25-12-10-24(11-13-25)15-18-4-9-21-22(14-18)32-17-31-21/h4-9,14H,3,10-13,15-17H2,1-2H3
InChIKeyVWSUTKOKCMSBRN-UHFFFAOYSA-N
MW475.57 g/mol
LogP1.78
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide (PubChem CID 45372151) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
PubChem CID45372151
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
SMILESCCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C23H29N3O6S/c1-3-26(33(28,29)20-7-5-19(30-2)6-8-20)16-23(27)25-12-10-24(11-13-25)15-18-4-9-21-22(14-18)32-17-31-21/h4-9,14H,3,10-13,15-17H2,1-2H3
InChIKeyVWSUTKOKCMSBRN-UHFFFAOYSA-N
XLogP1.78
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
N-ethyl-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 45372155
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 45375201
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
CID 126392682
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropan-1-one
CID 92709157
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126071684
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126071872
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide (CID 45372151) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide is CCN(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide?
The InChIKey is VWSUTKOKCMSBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-3-26(33(28,29)20-7-5-19(30-2)6-8-20)16-23(27)25-12-10-24(11-13-25)15-18-4-9-21-22(14-18)32-17-31-21/h4-9,14H,3,10-13,15-17H2,1-2H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide is sourced from PubChem (CID 45372151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).