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

C27H27Cl2N3O5S — CID 126416158

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C27H27Cl2N3O5S/c1-19-5-8-21(9-6-19)38(34,35)32(23-4-2-3-22(28)27(23)29)17-26(33)31-13-11-30(12-14-31)16-20-7-10-24-25(15-20)37-18-36-24/h2-10,15H,11-14,16-18H2,1H3
InChIKeyZYFDVPXIXVVQGQ-UHFFFAOYSA-N
MW576.50 g/mol
LogP4.57
Rot. Bonds7

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide (PubChem CID 126416158) has the molecular formula C27H27Cl2N3O5S and a molecular weight of 576.50 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
PubChem CID126416158
Molecular FormulaC27H27Cl2N3O5S
Molecular Weight576.50 g/mol
Exact Mass575.10
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(Cl)c2Cl)cc1
InChIInChI=1S/C27H27Cl2N3O5S/c1-19-5-8-21(9-6-19)38(34,35)32(23-4-2-3-22(28)27(23)29)17-26(33)31-13-11-30(12-14-31)16-20-7-10-24-25(15-20)37-18-36-24/h2-10,15H,11-14,16-18H2,1H3
InChIKeyZYFDVPXIXVVQGQ-UHFFFAOYSA-N
XLogP4.57
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.50
LogP ≤ 54.57
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-(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-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126071684
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]-4-chloro-N-phenylbenzenesulfonamide
CID 3717412
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2-ethoxyphenyl)-4-methylsulfanylbenzenesulfonamide
CID 126412139
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-(2,4-dimethylphenyl)methanesulfonamide
CID 126034634
N-(3-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 53279477
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
CID 43899726
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)propan-1-one
CID 39717956

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide (CID 126416158) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cccc(Cl)c2Cl)cc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is ZYFDVPXIXVVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5S/c1-19-5-8-21(9-6-19)38(34,35)32(23-4-2-3-22(28)27(23)29)17-26(33)31-13-11-30(12-14-31)16-20-7-10-24-25(15-20)37-18-36-24/h2-10,15H,11-14,16-18H2,1H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 576.50 g/mol, XLogP of 4.57, 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]-N-(2,3-dichlorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 126416158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).