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

C23H22F3N3O4S2 — CID 90418914

IUPACN-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1
InChIInChI=1S/C23H22F3N3O4S2/c24-17(21(25)26)8-9-23(31)10-12-29(13-11-23)22(30)15-4-6-16(7-5-15)28-35(32,33)19-3-1-2-18-20(19)27-14-34-18/h1-7,14,28,31H,8-13H2
InChIKeyLHUHWZZOWLJDMD-UHFFFAOYSA-N
MW525.57 g/mol
LogP4.92
Rot. Bonds7

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

N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 90418914) has the molecular formula C23H22F3N3O4S2 and a molecular weight of 525.57 g/mol. Its IUPAC name is N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID90418914
Molecular FormulaC23H22F3N3O4S2
Molecular Weight525.57 g/mol
Exact Mass525.10
IUPAC NameN-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1
InChIInChI=1S/C23H22F3N3O4S2/c24-17(21(25)26)8-9-23(31)10-12-29(13-11-23)22(30)15-4-6-16(7-5-15)28-35(32,33)19-3-1-2-18-20(19)27-14-34-18/h1-7,14,28,31H,8-13H2
InChIKeyLHUHWZZOWLJDMD-UHFFFAOYSA-N
XLogP4.92
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 90418914) is N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CCC(F)=C(F)F)CC1.
What is the InChIKey of N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is LHUHWZZOWLJDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S2/c24-17(21(25)26)8-9-23(31)10-12-29(13-11-23)22(30)15-4-6-16(7-5-15)28-35(32,33)19-3-1-2-18-20(19)27-14-34-18/h1-7,14,28,31H,8-13H2.
What are the key properties of N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-hydroxy-4-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 525.57 g/mol, XLogP of 4.92, 7 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-(3,4,4-trifluorobut-3-enyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 90418914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).