1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol

C21H26N2O3S — CID 70659341

IUPAC1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C1CC1
InChIInChI=1S/C21H26N2O3S/c1-21(24,17-7-8-17)18-9-11-19(12-10-18)22-13-15-23(16-14-22)27(25,26)20-5-3-2-4-6-20/h2-6,9-12,17,24H,7-8,13-16H2,1H3
InChIKeyNKHRWDDNMXDHMA-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.82
Rot. Bonds5

About 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol

1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol (PubChem CID 70659341) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol.

Molecular Properties

Compound Name1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol
PubChem CID70659341
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol
SMILESCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C1CC1
InChIInChI=1S/C21H26N2O3S/c1-21(24,17-7-8-17)18-9-11-19(12-10-18)22-13-15-23(16-14-22)27(25,26)20-5-3-2-4-6-20/h2-6,9-12,17,24H,7-8,13-16H2,1H3
InChIKeyNKHRWDDNMXDHMA-UHFFFAOYSA-N
XLogP2.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol 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 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol?
The IUPAC name of 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol (CID 70659341) is 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol.
What is the SMILES notation for 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol?
The canonical SMILES for 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol is CC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1)C1CC1.
What is the InChIKey of 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol?
The InChIKey is NKHRWDDNMXDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-21(24,17-7-8-17)18-9-11-19(12-10-18)22-13-15-23(16-14-22)27(25,26)20-5-3-2-4-6-20/h2-6,9-12,17,24H,7-8,13-16H2,1H3.
What are the key properties of 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol?
1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol has a molecular weight of 386.52 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(benzenesulfonyl)piperazin-1-yl]phenyl]-1-cyclopropylethanol is sourced from PubChem (CID 70659341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).