N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide

C22H24FN5O3S — CID 66801132

IUPACN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2cccnc2[nH]1
InChIInChI=1S/C22H24FN5O3S/c23-17-4-5-18-19(14-17)31-27-21(18)15-6-11-28(12-7-15)10-2-9-25-32(29,30)20-13-16-3-1-8-24-22(16)26-20/h1,3-5,8,13-15,25H,2,6-7,9-12H2,(H,24,26)
InChIKeyJFOLKVANRZOEEJ-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.39
Rot. Bonds7

About N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide (PubChem CID 66801132) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
PubChem CID66801132
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2cccnc2[nH]1
InChIInChI=1S/C22H24FN5O3S/c23-17-4-5-18-19(14-17)31-27-21(18)15-6-11-28(12-7-15)10-2-9-25-32(29,30)20-13-16-3-1-8-24-22(16)26-20/h1,3-5,8,13-15,25H,2,6-7,9-12H2,(H,24,26)
InChIKeyJFOLKVANRZOEEJ-UHFFFAOYSA-N
XLogP3.39
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.39
H-Bond Donors ≤ 52
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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide?
The IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide (CID 66801132) is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2cccnc2[nH]1.
What is the InChIKey of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide?
The InChIKey is JFOLKVANRZOEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c23-17-4-5-18-19(14-17)31-27-21(18)15-6-11-28(12-7-15)10-2-9-25-32(29,30)20-13-16-3-1-8-24-22(16)26-20/h1,3-5,8,13-15,25H,2,6-7,9-12H2,(H,24,26).
What are the key properties of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide?
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide has a molecular weight of 457.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 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]-1H-pyrrolo[2,3-b]pyridine-2-sulfonamide is sourced from PubChem (CID 66801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).