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

C34H35N3O6S — CID 99961055

IUPACN-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIInChI=1S/C34H35N3O6S/c1-26-7-14-31(15-8-26)44(39,40)37(23-27-5-3-2-4-6-27)29-10-12-30(13-11-29)41-24-34(38)36-19-17-35(18-20-36)22-28-9-16-32-33(21-28)43-25-42-32/h2-16,21H,17-20,22-25H2,1H3
InChIKeyHDZPSJSUWHTVTL-UHFFFAOYSA-N
MW613.74 g/mol
LogP4.84
Rot. Bonds10

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

N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide (PubChem CID 99961055) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
PubChem CID99961055
Molecular FormulaC34H35N3O6S
Molecular Weight613.74 g/mol
Exact Mass613.22
IUPAC NameN-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIInChI=1S/C34H35N3O6S/c1-26-7-14-31(15-8-26)44(39,40)37(23-27-5-3-2-4-6-27)29-10-12-30(13-11-29)41-24-34(38)36-19-17-35(18-20-36)22-28-9-16-32-33(21-28)43-25-42-32/h2-16,21H,17-20,22-25H2,1H3
InChIKeyHDZPSJSUWHTVTL-UHFFFAOYSA-N
XLogP4.84
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.74
LogP ≤ 54.84
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]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-phenylbenzenesulfonamide
CID 2972018
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
N-benzyl-4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-methylbenzenesulfonamide
CID 3667650
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
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]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
CID 126416158
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126071684

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide (CID 99961055) is N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(OCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide?
The InChIKey is HDZPSJSUWHTVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-26-7-14-31(15-8-26)44(39,40)37(23-27-5-3-2-4-6-27)29-10-12-30(13-11-29)41-24-34(38)36-19-17-35(18-20-36)22-28-9-16-32-33(21-28)43-25-42-32/h2-16,21H,17-20,22-25H2,1H3.
What are the key properties of N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide?
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide has a molecular weight of 613.74 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 99961055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).