(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

C25H25FN2O4S — CID 10050297

IUPAC(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H25FN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
InChIKeyLOPWWKRHBBYKSR-ZXKDJJQISA-N
MW468.55 g/mol
LogP4.43
Rot. Bonds11

About (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10050297) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10050297
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIInChI=1S/C25H25FN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+
InChIKeyLOPWWKRHBBYKSR-ZXKDJJQISA-N
XLogP4.43
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10050297) is (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1.
What is the InChIKey of (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is LOPWWKRHBBYKSR-ZXKDJJQISA-N. The full InChI is InChI=1S/C25H25FN2O4S/c26-22-11-13-23(14-12-22)33(31,32)28-17-15-19-7-9-20(10-8-19)24(5-1-2-6-25(29)30)21-4-3-16-27-18-21/h3-5,7-14,16,18,28H,1-2,6,15,17H2,(H,29,30)/b24-5+.
What are the key properties of (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 468.55 g/mol, XLogP of 4.43, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).