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

C23H25F2N3O4S2 — CID 78427901

IUPACN-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F
InChIInChI=1S/C23H25F2N3O4S2/c1-15(21(24)25)13-23(30)9-11-28(12-10-23)22(29)16-5-7-17(8-6-16)27-34(31,32)19-4-2-3-18-20(19)26-14-33-18/h2-8,14-15,21,27,30H,9-13H2,1H3
InChIKeyWLLPJANHEPGXEO-UHFFFAOYSA-N
MW509.60 g/mol
LogP4.36
Rot. Bonds7

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

N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78427901) has the molecular formula C23H25F2N3O4S2 and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78427901
Molecular FormulaC23H25F2N3O4S2
Molecular Weight509.60 g/mol
Exact Mass509.13
IUPAC NameN-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESCC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F
InChIInChI=1S/C23H25F2N3O4S2/c1-15(21(24)25)13-23(30)9-11-28(12-10-23)22(29)16-5-7-17(8-6-16)27-34(31,32)19-4-2-3-18-20(19)26-14-33-18/h2-8,14-15,21,27,30H,9-13H2,1H3
InChIKeyWLLPJANHEPGXEO-UHFFFAOYSA-N
XLogP4.36
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78427901) is N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is CC(CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1)C(F)F.
What is the InChIKey of N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is WLLPJANHEPGXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4S2/c1-15(21(24)25)13-23(30)9-11-28(12-10-23)22(29)16-5-7-17(8-6-16)27-34(31,32)19-4-2-3-18-20(19)26-14-33-18/h2-8,14-15,21,27,30H,9-13H2,1H3.
What are the key properties of N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 509.60 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,3-difluoro-2-methylpropyl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78427901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).