N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide

C20H28N4O3S — CID 4072948

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H28N4O3S/c1-3-28(25,26)22-16-20(17-5-4-10-21-15-17)24-13-11-23(12-14-24)18-6-8-19(27-2)9-7-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3
InChIKeyLRRYNXBVNDKKGG-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.89
Rot. Bonds8

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide (PubChem CID 4072948) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide
PubChem CID4072948
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C20H28N4O3S/c1-3-28(25,26)22-16-20(17-5-4-10-21-15-17)24-13-11-23(12-14-24)18-6-8-19(27-2)9-7-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3
InChIKeyLRRYNXBVNDKKGG-UHFFFAOYSA-N
XLogP1.89
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide 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-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide (CID 4072948) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide is CCS(=O)(=O)NCC(c1cccnc1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide?
The InChIKey is LRRYNXBVNDKKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-28(25,26)22-16-20(17-5-4-10-21-15-17)24-13-11-23(12-14-24)18-6-8-19(27-2)9-7-18/h4-10,15,20,22H,3,11-14,16H2,1-2H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide has a molecular weight of 404.54 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]ethanesulfonamide is sourced from PubChem (CID 4072948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).