6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide

C25H36ClN3O3S — CID 22111625

IUPAC6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide
SMILESO=S(=O)(CCCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCO
InChIInChI=1S/C25H36ClN3O3S/c26-24-12-10-23(11-13-24)25(22-8-4-3-5-9-22)29-18-16-28(17-19-29)15-6-1-2-7-21-33(31,32)27-14-20-30/h3-5,8-13,25,27,30H,1-2,6-7,14-21H2
InChIKeyMZRORPWOBJSROM-UHFFFAOYSA-N
MW494.10 g/mol
LogP3.52
Rot. Bonds13

About 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide

6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide (PubChem CID 22111625) has the molecular formula C25H36ClN3O3S and a molecular weight of 494.10 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide
PubChem CID22111625
Molecular FormulaC25H36ClN3O3S
Molecular Weight494.10 g/mol
Exact Mass493.22
IUPAC Name6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide
SMILESO=S(=O)(CCCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCO
InChIInChI=1S/C25H36ClN3O3S/c26-24-12-10-23(11-13-24)25(22-8-4-3-5-9-22)29-18-16-28(17-19-29)15-6-1-2-7-21-33(31,32)27-14-20-30/h3-5,8-13,25,27,30H,1-2,6-7,14-21H2
InChIKeyMZRORPWOBJSROM-UHFFFAOYSA-N
XLogP3.52
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.10
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide 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 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide?
The IUPAC name of 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide (CID 22111625) is 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide?
The canonical SMILES for 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide is O=S(=O)(CCCCCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)NCCO.
What is the InChIKey of 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide?
The InChIKey is MZRORPWOBJSROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN3O3S/c26-24-12-10-23(11-13-24)25(22-8-4-3-5-9-22)29-18-16-28(17-19-29)15-6-1-2-7-21-33(31,32)27-14-20-30/h3-5,8-13,25,27,30H,1-2,6-7,14-21H2.
What are the key properties of 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide?
6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide has a molecular weight of 494.10 g/mol, XLogP of 3.52, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2-hydroxyethyl)hexane-1-sulfonamide is sourced from PubChem (CID 22111625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).