N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

C25H27N3O4S — CID 18574756

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O4S/c29-33(30,22-9-5-2-6-10-22)26-18-23(20-11-12-24-25(17-20)32-19-31-24)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23,26H,13-16,18-19H2
InChIKeyXLIPBJWCYRLVNX-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.26
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 18574756) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID18574756
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESO=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C25H27N3O4S/c29-33(30,22-9-5-2-6-10-22)26-18-23(20-11-12-24-25(17-20)32-19-31-24)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23,26H,13-16,18-19H2
InChIKeyXLIPBJWCYRLVNX-UHFFFAOYSA-N
XLogP3.26
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 18574756) is N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is O=S(=O)(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is XLIPBJWCYRLVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-33(30,22-9-5-2-6-10-22)26-18-23(20-11-12-24-25(17-20)32-19-31-24)28-15-13-27(14-16-28)21-7-3-1-4-8-21/h1-12,17,23,26H,13-16,18-19H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 465.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 18574756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).