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

C20H23FN4O3S — CID 66801542

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3S/c21-16-6-8-17(9-7-16)29(26,27)22-10-3-11-24-12-14-25(15-13-24)20-18-4-1-2-5-19(18)28-23-20/h1-2,4-9,22H,3,10-15H2
InChIKeyLFXBZRYSXVWYSV-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.46
Rot. Bonds7

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

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide (PubChem CID 66801542) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
PubChem CID66801542
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H23FN4O3S/c21-16-6-8-17(9-7-16)29(26,27)22-10-3-11-24-12-14-25(15-13-24)20-18-4-1-2-5-19(18)28-23-20/h1-2,4-9,22H,3,10-15H2
InChIKeyLFXBZRYSXVWYSV-UHFFFAOYSA-N
XLogP2.46
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide (CID 66801542) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide?
The InChIKey is LFXBZRYSXVWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c21-16-6-8-17(9-7-16)29(26,27)22-10-3-11-24-12-14-25(15-13-24)20-18-4-1-2-5-19(18)28-23-20/h1-2,4-9,22H,3,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide has a molecular weight of 418.49 g/mol, XLogP of 2.46, 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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66801542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).