7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid

C26H29FN2O4S — CID 15713288

IUPAC7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid
SMILESO=C(O)CCCCCC(c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIInChI=1S/C26H29FN2O4S/c27-23-12-14-24(15-13-23)34(32,33)29-18-16-20-8-10-21(11-9-20)25(22-5-4-17-28-19-22)6-2-1-3-7-26(30)31/h4-5,8-15,17,19,25,29H,1-3,6-7,16,18H2,(H,30,31)
InChIKeyXVKKXIOHBHJSBT-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.91
Rot. Bonds13

About 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid

7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid (PubChem CID 15713288) has the molecular formula C26H29FN2O4S and a molecular weight of 484.59 g/mol. Its IUPAC name is 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid.

Molecular Properties

Compound Name7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid
PubChem CID15713288
Molecular FormulaC26H29FN2O4S
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Name7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid
SMILESO=C(O)CCCCCC(c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1
InChIInChI=1S/C26H29FN2O4S/c27-23-12-14-24(15-13-23)34(32,33)29-18-16-20-8-10-21(11-9-20)25(22-5-4-17-28-19-22)6-2-1-3-7-26(30)31/h4-5,8-15,17,19,25,29H,1-3,6-7,16,18H2,(H,30,31)
InChIKeyXVKKXIOHBHJSBT-UHFFFAOYSA-N
XLogP4.91
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.91
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 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid?
The IUPAC name of 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid (CID 15713288) is 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid.
What is the SMILES notation for 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid?
The canonical SMILES for 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid is O=C(O)CCCCCC(c1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1)c1cccnc1.
What is the InChIKey of 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid?
The InChIKey is XVKKXIOHBHJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O4S/c27-23-12-14-24(15-13-23)34(32,33)29-18-16-20-8-10-21(11-9-20)25(22-5-4-17-28-19-22)6-2-1-3-7-26(30)31/h4-5,8-15,17,19,25,29H,1-3,6-7,16,18H2,(H,30,31).
What are the key properties of 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid?
7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid has a molecular weight of 484.59 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[(4-fluorophenyl)sulfonylamino]ethyl]phenyl]-7-pyridin-3-ylheptanoic acid is sourced from PubChem (CID 15713288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).