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

C23H26FN3O4S2 — CID 78427635

IUPACN-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-22(2,24)14-23(29)10-12-27(13-11-23)21(28)16-6-8-17(9-7-16)26-33(30,31)19-5-3-4-18-20(19)25-15-32-18/h3-9,15,26,29H,10-14H2,1-2H3
InChIKeyUGCBGEBHXIUXMM-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.20
Rot. Bonds6

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

N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78427635) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78427635
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC NameN-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(C)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H26FN3O4S2/c1-22(2,24)14-23(29)10-12-27(13-11-23)21(28)16-6-8-17(9-7-16)26-33(30,31)19-5-3-4-18-20(19)25-15-32-18/h3-9,15,26,29H,10-14H2,1-2H3
InChIKeyUGCBGEBHXIUXMM-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78427635) is N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CC(C)(F)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is UGCBGEBHXIUXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-22(2,24)14-23(29)10-12-27(13-11-23)21(28)16-6-8-17(9-7-16)26-33(30,31)19-5-3-4-18-20(19)25-15-32-18/h3-9,15,26,29H,10-14H2,1-2H3.
What are the key properties of N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 491.61 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78427635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).