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

C24H26FN3O3S2 — CID 66801225

IUPACN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C24H26FN3O3S2/c25-18-7-8-19-21(15-18)31-27-24(19)17-9-13-28(14-10-17)12-4-3-11-26-33(29,30)23-16-32-22-6-2-1-5-20(22)23/h1-2,5-8,15-17,26H,3-4,9-14H2
InChIKeyCUNIDKSASOTBGS-UHFFFAOYSA-N
MW487.62 g/mol
LogP5.12
Rot. Bonds8

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

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide (PubChem CID 66801225) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide
PubChem CID66801225
Molecular FormulaC24H26FN3O3S2
Molecular Weight487.62 g/mol
Exact Mass487.14
IUPAC NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide
SMILESO=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12
InChIInChI=1S/C24H26FN3O3S2/c25-18-7-8-19-21(15-18)31-27-24(19)17-9-13-28(14-10-17)12-4-3-11-26-33(29,30)23-16-32-22-6-2-1-5-20(22)23/h1-2,5-8,15-17,26H,3-4,9-14H2
InChIKeyCUNIDKSASOTBGS-UHFFFAOYSA-N
XLogP5.12
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 55.12
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-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide?
The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide (CID 66801225) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1csc2ccccc12.
What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide?
The InChIKey is CUNIDKSASOTBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c25-18-7-8-19-21(15-18)31-27-24(19)17-9-13-28(14-10-17)12-4-3-11-26-33(29,30)23-16-32-22-6-2-1-5-20(22)23/h1-2,5-8,15-17,26H,3-4,9-14H2.
What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide?
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide has a molecular weight of 487.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-3-sulfonamide is sourced from PubChem (CID 66801225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).