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

C19H22FN3O3S2 — CID 66801271

IUPACN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIInChI=1S/C19H22FN3O3S2/c20-15-4-5-16-17(13-15)26-22-19(16)14-6-10-23(11-7-14)9-2-8-21-28(24,25)18-3-1-12-27-18/h1,3-5,12-14,21H,2,6-11H2
InChIKeyFKKQLJVJIIRDRI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.58
Rot. Bonds7

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

N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide (PubChem CID 66801271) has the molecular formula C19H22FN3O3S2 and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
PubChem CID66801271
Molecular FormulaC19H22FN3O3S2
Molecular Weight423.54 g/mol
Exact Mass423.11
IUPAC NameN-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1
InChIInChI=1S/C19H22FN3O3S2/c20-15-4-5-16-17(13-15)26-22-19(16)14-6-10-23(11-7-14)9-2-8-21-28(24,25)18-3-1-12-27-18/h1,3-5,12-14,21H,2,6-11H2
InChIKeyFKKQLJVJIIRDRI-UHFFFAOYSA-N
XLogP3.58
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.58
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-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide (CID 66801271) is N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide is O=S(=O)(NCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cccs1.
What is the InChIKey of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide?
The InChIKey is FKKQLJVJIIRDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S2/c20-15-4-5-16-17(13-15)26-22-19(16)14-6-10-23(11-7-14)9-2-8-21-28(24,25)18-3-1-12-27-18/h1,3-5,12-14,21H,2,6-11H2.
What are the key properties of N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide?
N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]thiophene-2-sulfonamide has a molecular weight of 423.54 g/mol, XLogP of 3.58, 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]thiophene-2-sulfonamide is sourced from PubChem (CID 66801271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).