N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C23H22F3N3O4S2 — CID 78427900

IUPACN-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C23H22F3N3O4S2/c24-23(25,26)10-2-9-22(31)11-13-29(14-12-22)21(30)16-5-7-17(8-6-16)28-35(32,33)19-4-1-3-18-20(19)27-15-34-18/h1-9,15,28,31H,10-14H2/b9-2+
InChIKeyITUDSJTUUCPCJM-XNWCZRBMSA-N
MW525.57 g/mol
LogP4.57
Rot. Bonds6

About N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 78427900) has the molecular formula C23H22F3N3O4S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID78427900
Molecular FormulaC23H22F3N3O4S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC NameN-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1
InChIInChI=1S/C23H22F3N3O4S2/c24-23(25,26)10-2-9-22(31)11-13-29(14-12-22)21(30)16-5-7-17(8-6-16)28-35(32,33)19-4-1-3-18-20(19)27-15-34-18/h1-9,15,28,31H,10-14H2/b9-2+
InChIKeyITUDSJTUUCPCJM-XNWCZRBMSA-N
XLogP4.57
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 78427900) is N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(/C=C/CC(F)(F)F)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is ITUDSJTUUCPCJM-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H22F3N3O4S2/c24-23(25,26)10-2-9-22(31)11-13-29(14-12-22)21(30)16-5-7-17(8-6-16)28-35(32,33)19-4-1-3-18-20(19)27-15-34-18/h1-9,15,28,31H,10-14H2/b9-2+.
What are the key properties of N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 525.57 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-hydroxy-4-[(E)-4,4,4-trifluorobut-1-enyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 78427900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).