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

C26H26ClN3O5S — CID 3717412

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26ClN3O5S/c27-21-7-9-23(10-8-21)36(32,33)30(22-4-2-1-3-5-22)18-26(31)29-14-12-28(13-15-29)17-20-6-11-24-25(16-20)35-19-34-24/h1-11,16H,12-15,17-19H2
InChIKeyWKGKAJKLCIZYJR-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.61
Rot. Bonds7

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

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide (PubChem CID 3717412) has the molecular formula C26H26ClN3O5S and a molecular weight of 528.03 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
PubChem CID3717412
Molecular FormulaC26H26ClN3O5S
Molecular Weight528.03 g/mol
Exact Mass527.13
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H26ClN3O5S/c27-21-7-9-23(10-8-21)36(32,33)30(22-4-2-1-3-5-22)18-26(31)29-14-12-28(13-15-29)17-20-6-11-24-25(16-20)35-19-34-24/h1-11,16H,12-15,17-19H2
InChIKeyWKGKAJKLCIZYJR-UHFFFAOYSA-N
XLogP3.61
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.61
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-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
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-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
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]-N-(3-bromophenyl)-4-methylbenzenesulfonamide
CID 3710871
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43899725
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]-N-(3-fluorophenyl)-4-methylsulfanylbenzenesulfonamide
CID 43899726
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-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 21372613
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30266058

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-phenylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide (CID 3717412) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide?
The InChIKey is WKGKAJKLCIZYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5S/c27-21-7-9-23(10-8-21)36(32,33)30(22-4-2-1-3-5-22)18-26(31)29-14-12-28(13-15-29)17-20-6-11-24-25(16-20)35-19-34-24/h1-11,16H,12-15,17-19H2.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-phenylbenzenesulfonamide has a molecular weight of 528.03 g/mol, XLogP of 3.61, 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-phenylbenzenesulfonamide is sourced from PubChem (CID 3717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).