N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide

C27H28ClN3O5S — CID 3306180

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-20-2-7-23(8-3-20)31(37(33,34)24-9-5-22(28)6-10-24)18-27(32)30-14-12-29(13-15-30)17-21-4-11-25-26(16-21)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyODASZSPSXOFSNB-UHFFFAOYSA-N
MW542.06 g/mol
LogP3.92
Rot. Bonds7

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 3306180) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
PubChem CID3306180
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O5S/c1-20-2-7-23(8-3-20)31(37(33,34)24-9-5-22(28)6-10-24)18-27(32)30-14-12-29(13-15-30)17-21-4-11-25-26(16-21)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3
InChIKeyODASZSPSXOFSNB-UHFFFAOYSA-N
XLogP3.92
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[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-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
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-fluoro-N-phenylbenzenesulfonamide
CID 2972018
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-(4-ethoxyphenyl)benzenesulfonamide
CID 126035192
N-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]phenyl]-N-benzyl-4-methylbenzenesulfonamide
CID 99961055
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,4-dimethylphenyl)methanesulfonamide
CID 126034634
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-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 43899732

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide (CID 3306180) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is ODASZSPSXOFSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-20-2-7-23(8-3-20)31(37(33,34)24-9-5-22(28)6-10-24)18-27(32)30-14-12-29(13-15-30)17-21-4-11-25-26(16-21)36-19-35-25/h2-11,16H,12-15,17-19H2,1H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 542.06 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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]-4-chloro-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 3306180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).