N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide

C25H29F2N5O5S3 — CID 71240631

IUPACN-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1csc2ccccc12)N1CCCC(F)C1.O=S(=O)(Nc1noc2ccccc12)N1CCCC(F)C1
InChIInChI=1S/C13H15FN2O2S2.C12H14FN3O3S/c14-10-4-3-7-16(8-10)20(17,18)15-12-9-19-13-6-2-1-5-11(12)13;13-9-4-3-7-16(8-9)20(17,18)15-12-10-5-1-2-6-11(10)19-14-12/h1-2,5-6,9-10,15H,3-4,7-8H2;1-2,5-6,9H,3-4,7-8H2,(H,14,15)
InChIKeyZHOMOZLZCBGJCW-UHFFFAOYSA-N
MW613.73 g/mol
LogP4.91
Rot. Bonds6

About N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide

N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide (PubChem CID 71240631) has the molecular formula C25H29F2N5O5S3 and a molecular weight of 613.73 g/mol. Its IUPAC name is N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide
PubChem CID71240631
Molecular FormulaC25H29F2N5O5S3
Molecular Weight613.73 g/mol
Exact Mass613.13
IUPAC NameN-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide
SMILESO=S(=O)(Nc1csc2ccccc12)N1CCCC(F)C1.O=S(=O)(Nc1noc2ccccc12)N1CCCC(F)C1
InChIInChI=1S/C13H15FN2O2S2.C12H14FN3O3S/c14-10-4-3-7-16(8-10)20(17,18)15-12-9-19-13-6-2-1-5-11(12)13;13-9-4-3-7-16(8-9)20(17,18)15-12-10-5-1-2-6-11(10)19-14-12/h1-2,5-6,9-10,15H,3-4,7-8H2;1-2,5-6,9H,3-4,7-8H2,(H,14,15)
InChIKeyZHOMOZLZCBGJCW-UHFFFAOYSA-N
XLogP4.91
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.73
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide?
The IUPAC name of N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide (CID 71240631) is N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide.
What is the SMILES notation for N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide?
The canonical SMILES for N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide is O=S(=O)(Nc1csc2ccccc12)N1CCCC(F)C1.O=S(=O)(Nc1noc2ccccc12)N1CCCC(F)C1.
What is the InChIKey of N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide?
The InChIKey is ZHOMOZLZCBGJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2S2.C12H14FN3O3S/c14-10-4-3-7-16(8-10)20(17,18)15-12-9-19-13-6-2-1-5-11(12)13;13-9-4-3-7-16(8-9)20(17,18)15-12-10-5-1-2-6-11(10)19-14-12/h1-2,5-6,9-10,15H,3-4,7-8H2;1-2,5-6,9H,3-4,7-8H2,(H,14,15).
What are the key properties of N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide?
N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide has a molecular weight of 613.73 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-yl)-3-fluoropiperidine-1-sulfonamide;N-(1,2-benzoxazol-3-yl)-3-fluoropiperidine-1-sulfonamide is sourced from PubChem (CID 71240631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).