5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole

C18H17ClFN3O3S — CID 53078394

IUPAC5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H17ClFN3O3S/c19-13-1-6-17-16(11-13)21-18(26-17)12-22-7-9-23(10-8-22)27(24,25)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2
InChIKeyAUSHEMWHFMUQPS-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.13
Rot. Bonds4

About 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole

5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 53078394) has the molecular formula C18H17ClFN3O3S and a molecular weight of 409.87 g/mol. Its IUPAC name is 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
PubChem CID53078394
Molecular FormulaC18H17ClFN3O3S
Molecular Weight409.87 g/mol
Exact Mass409.07
IUPAC Name5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H17ClFN3O3S/c19-13-1-6-17-16(11-13)21-18(26-17)12-22-7-9-23(10-8-22)27(24,25)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2
InChIKeyAUSHEMWHFMUQPS-UHFFFAOYSA-N
XLogP3.13
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole 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 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole (CID 53078394) is 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole is O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is AUSHEMWHFMUQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3S/c19-13-1-6-17-16(11-13)21-18(26-17)12-22-7-9-23(10-8-22)27(24,25)15-4-2-14(20)3-5-15/h1-6,11H,7-10,12H2.
What are the key properties of 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole?
5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 409.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 53078394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).