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

C23H26FN3O4S2 — CID 86296710

IUPAC7-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)c3ccc(F)c4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)9-11-27(12-10-23)22(28)16-3-5-17(6-4-16)26-33(30,31)19-8-7-18(24)21-20(19)25-14-32-21/h3-8,14-15,26,29H,9-13H2,1-2H3
InChIKeyZTLWIVBCWOQYNV-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.25
Rot. Bonds6

About 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 86296710) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound Name7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID86296710
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name7-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)c3ccc(F)c4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)9-11-27(12-10-23)22(28)16-3-5-17(6-4-16)26-33(30,31)19-8-7-18(24)21-20(19)25-14-32-21/h3-8,14-15,26,29H,9-13H2,1-2H3
InChIKeyZTLWIVBCWOQYNV-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 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 86296710) is 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for 7-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)c3ccc(F)c4scnc34)cc2)CC1.
What is the InChIKey of 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is ZTLWIVBCWOQYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-15(2)13-23(29)9-11-27(12-10-23)22(28)16-3-5-17(6-4-16)26-33(30,31)19-8-7-18(24)21-20(19)25-14-32-21/h3-8,14-15,26,29H,9-13H2,1-2H3.
What are the key properties of 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
7-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 7-fluoro-N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 86296710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).