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

C29H33N3O6S2 — CID 126412139

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33N3O6S2/c1-3-36-26-7-5-4-6-25(26)32(40(34,35)24-11-9-23(39-2)10-12-24)20-29(33)31-16-14-30(15-17-31)19-22-8-13-27-28(18-22)38-21-37-27/h4-13,18H,3,14-17,19-21H2,1-2H3
InChIKeyHDSGYCZCXXRWLF-UHFFFAOYSA-N
MW583.73 g/mol
LogP4.08
Rot. Bonds10

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide (PubChem CID 126412139) has the molecular formula C29H33N3O6S2 and a molecular weight of 583.73 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
PubChem CID126412139
Molecular FormulaC29H33N3O6S2
Molecular Weight583.73 g/mol
Exact Mass583.18
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
SMILESCCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H33N3O6S2/c1-3-36-26-7-5-4-6-25(26)32(40(34,35)24-11-9-23(39-2)10-12-24)20-29(33)31-16-14-30(15-17-31)19-22-8-13-27-28(18-22)38-21-37-27/h4-13,18H,3,14-17,19-21H2,1-2H3
InChIKeyHDSGYCZCXXRWLF-UHFFFAOYSA-N
XLogP4.08
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
CID 43899726
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
N-(2-ethoxyphenyl)-4-methylsulfanyl-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2974007
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]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
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]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-(2-ethoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 21371946
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]-N-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide (CID 126412139) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide is CCOc1ccccc1N(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide?
The InChIKey is HDSGYCZCXXRWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S2/c1-3-36-26-7-5-4-6-25(26)32(40(34,35)24-11-9-23(39-2)10-12-24)20-29(33)31-16-14-30(15-17-31)19-22-8-13-27-28(18-22)38-21-37-27/h4-13,18H,3,14-17,19-21H2,1-2H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide has a molecular weight of 583.73 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 126412139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).