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

C23H24FN3O3S2 — CID 66801139

IUPACN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C23H24FN3O3S2/c24-17-6-7-18-20(14-17)30-26-23(18)16-8-12-27(13-9-16)11-3-10-25-32(28,29)22-15-31-21-5-2-1-4-19(21)22/h1-2,4-7,14-16,25H,3,8-13H2
InChIKeyNJJMNKOVGYIOBG-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.73
Rot. Bonds7

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

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide (PubChem CID 66801139) has the molecular formula C23H24FN3O3S2 and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
PubChem CID66801139
Molecular FormulaC23H24FN3O3S2
Molecular Weight473.60 g/mol
Exact Mass473.12
IUPAC NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C23H24FN3O3S2/c24-17-6-7-18-20(14-17)30-26-23(18)16-8-12-27(13-9-16)11-3-10-25-32(28,29)22-15-31-21-5-2-1-4-19(21)22/h1-2,4-7,14-16,25H,3,8-13H2
InChIKeyNJJMNKOVGYIOBG-UHFFFAOYSA-N
XLogP4.73
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.73
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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Related Compounds

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 56933434
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944383
6-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 56944384
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]naphthalene-1-sulfonamide
CID 56944665
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-2-sulfonamide
CID 56944668
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 56944859
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
CID 66801062
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]naphthalene-1-sulfonamide
CID 66801167
5-chloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801210
3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 66801234
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
CID 66801271
5-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801551

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide (CID 66801139) is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12.
What is the InChIKey of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide?
The InChIKey is NJJMNKOVGYIOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S2/c24-17-6-7-18-20(14-17)30-26-23(18)16-8-12-27(13-9-16)11-3-10-25-32(28,29)22-15-31-21-5-2-1-4-19(21)22/h1-2,4-7,14-16,25H,3,8-13H2.
What are the key properties of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide?
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1-benzothiophene-3-sulfonamide has a molecular weight of 473.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 66801139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).