6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C23H26FN3O4S2 — CID 78427764

IUPAC6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)7-9-27(10-8-23)22(28)16-3-5-18(6-4-16)26-33(30,31)20-12-17(24)11-19-21(20)25-14-32-19/h3-6,11-12,14-15,26,29H,7-10,13H2,1-2H3
InChIKeyKJSVGGIHGYGLQF-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.25
Rot. Bonds6

About 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78427764) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78427764
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)7-9-27(10-8-23)22(28)16-3-5-18(6-4-16)26-33(30,31)20-12-17(24)11-19-21(20)25-14-32-19/h3-6,11-12,14-15,26,29H,7-10,13H2,1-2H3
InChIKeyKJSVGGIHGYGLQF-UHFFFAOYSA-N
XLogP4.25
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78427764) is 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4scnc34)cc2)CC1.
What is the InChIKey of 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is KJSVGGIHGYGLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)7-9-27(10-8-23)22(28)16-3-5-18(6-4-16)26-33(30,31)20-12-17(24)11-19-21(20)25-14-32-19/h3-6,11-12,14-15,26,29H,7-10,13H2,1-2H3.
What are the key properties of 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 491.61 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78427764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).