N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide

C20H22ClFN4O3S — CID 66801226

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3S/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyWPDFUYMLDBHNAG-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.11
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 66801226) has the molecular formula C20H22ClFN4O3S and a molecular weight of 452.94 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID66801226
Molecular FormulaC20H22ClFN4O3S
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O3S/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyWPDFUYMLDBHNAG-UHFFFAOYSA-N
XLogP3.11
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide 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-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide (CID 66801226) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is WPDFUYMLDBHNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 452.94 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66801226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).