N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide

C29H33N3O6S — CID 126392682

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1C
InChIInChI=1S/C29H33N3O6S/c1-22-16-25(9-11-26(22)36-2)39(34,35)32(19-23-6-4-3-5-7-23)20-29(33)31-14-12-30(13-15-31)18-24-8-10-27-28(17-24)38-21-37-27/h3-11,16-17H,12-15,18-21H2,1-2H3
InChIKeyKKUFEUOZDAGZSB-UHFFFAOYSA-N
MW551.67 g/mol
LogP3.27
Rot. Bonds9

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide (PubChem CID 126392682) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
PubChem CID126392682
Molecular FormulaC29H33N3O6S
Molecular Weight551.67 g/mol
Exact Mass551.21
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1C
InChIInChI=1S/C29H33N3O6S/c1-22-16-25(9-11-26(22)36-2)39(34,35)32(19-23-6-4-3-5-7-23)20-29(33)31-14-12-30(13-15-31)18-24-8-10-27-28(17-24)38-21-37-27/h3-11,16-17H,12-15,18-21H2,1-2H3
InChIKeyKKUFEUOZDAGZSB-UHFFFAOYSA-N
XLogP3.27
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.27
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-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-benzyl-4-methoxy-3-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2224050
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126071684
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(2,4-dichlorophenyl)methyl]benzenesulfonamide
CID 126071872
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-3-methyl-N-propylbenzenesulfonamide
CID 6495040
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 99961055
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
1-[2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014237

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide (CID 126392682) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)Cc2ccccc2)cc1C.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide?
The InChIKey is KKUFEUOZDAGZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-22-16-25(9-11-26(22)36-2)39(34,35)32(19-23-6-4-3-5-7-23)20-29(33)31-14-12-30(13-15-31)18-24-8-10-27-28(17-24)38-21-37-27/h3-11,16-17H,12-15,18-21H2,1-2H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.27, 9 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-benzyl-4-methoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 126392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).