(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid

C26H25FN2O4S — CID 22901615

IUPAC(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C26H25FN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-5,7-14,17,23,29H,1-2,6,15-16H2,(H,30,31)/b25-5+
InChIKeyASLWQKCVXKAGOH-VVAXDPKNSA-N
MW480.56 g/mol
LogP4.35
Rot. Bonds9

About (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid

(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 22901615) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID22901615
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC Name(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C26H25FN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-5,7-14,17,23,29H,1-2,6,15-16H2,(H,30,31)/b25-5+
InChIKeyASLWQKCVXKAGOH-VVAXDPKNSA-N
XLogP4.35
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
(Z)-6-[6-(4-Chloro-benzenesulfonylamino)-2-pyridin-3-ylmethyl-5,6,7,8-tetrahydro-naphthalen-1-yl]-hex-5-enoic acid
CID 44278747
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
3-{3-Pyridin-3-ylmethyl-5-[2-(toluene-4-sulfonylamino)-ethyl]-phenyl}-propionic acid
CID 10670672
3-[3-(2-Benzenesulfonylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10764803
3-{3-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10789321
(E)-6-[3-[1-[(4-iodophenyl)sulfonylamino]-2-methylpropan-2-yl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 9830229
(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 15684002
8-(Benzenesulfonamido)-7-pyridin-3-yloctanoic acid;hydrochloride
CID 10001758
(E)-6-{4-[2-(4-Fluoro-benzenesulfonylamino)-ethyl]-phenyl}-6-pyridin-3-yl-hex-5-enoic acid
CID 10050297
(E)-6-Pyridin-3-yl-6-{4-[2-(2,4,6-trimethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10051348

Frequently Asked Questions

What is the IUPAC name of (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid (CID 22901615) is (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(/c1cccnc1)c1ccc2c(c1)CC(NS(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is ASLWQKCVXKAGOH-VVAXDPKNSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c27-22-9-11-24(12-10-22)34(32,33)29-23-15-18-7-8-19(14-21(18)16-23)25(5-1-2-6-26(30)31)20-4-3-13-28-17-20/h3-5,7-14,17,23,29H,1-2,6,15-16H2,(H,30,31)/b25-5+.
What are the key properties of (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 480.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 22901615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).