N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide

C25H26FN3O3S — CID 56944668

IUPACN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H26FN3O3S/c26-21-7-9-23-24(17-21)32-28-25(23)19-10-14-29(15-11-19)13-3-12-27-33(30,31)22-8-6-18-4-1-2-5-20(18)16-22/h1-2,4-9,16-17,19,27H,3,10-15H2
InChIKeyMCYLXTMEEBXVDF-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.67
Rot. Bonds7

About N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide (PubChem CID 56944668) has the molecular formula C25H26FN3O3S and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
PubChem CID56944668
Molecular FormulaC25H26FN3O3S
Molecular Weight467.57 g/mol
Exact Mass467.17
IUPAC NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H26FN3O3S/c26-21-7-9-23-24(17-21)32-28-25(23)19-10-14-29(15-11-19)13-3-12-27-33(30,31)22-8-6-18-4-1-2-5-20(18)16-22/h1-2,4-9,16-17,19,27H,3,10-15H2
InChIKeyMCYLXTMEEBXVDF-UHFFFAOYSA-N
XLogP4.67
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide (CID 56944668) is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
The InChIKey is MCYLXTMEEBXVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3S/c26-21-7-9-23-24(17-21)32-28-25(23)19-10-14-29(15-11-19)13-3-12-27-33(30,31)22-8-6-18-4-1-2-5-20(18)16-22/h1-2,4-9,16-17,19,27H,3,10-15H2.
What are the key properties of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide?
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide has a molecular weight of 467.57 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 56944668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).