(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid

C28H32N2O4S — CID 10051348

IUPAC(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)c(C)c1
InChIInChI=1S/C28H32N2O4S/c1-20-17-21(2)28(22(3)18-20)35(33,34)30-16-14-23-10-12-24(13-11-23)26(8-4-5-9-27(31)32)25-7-6-15-29-19-25/h6-8,10-13,15,17-19,30H,4-5,9,14,16H2,1-3H3,(H,31,32)/b26-8+
InChIKeySOUOKSHPPGIZRL-MWRNPHMMSA-N
MW492.64 g/mol
LogP5.21
Rot. Bonds11

About (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid

(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid (PubChem CID 10051348) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid
PubChem CID10051348
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)c(C)c1
InChIInChI=1S/C28H32N2O4S/c1-20-17-21(2)28(22(3)18-20)35(33,34)30-16-14-23-10-12-24(13-11-23)26(8-4-5-9-27(31)32)25-7-6-15-29-19-25/h6-8,10-13,15,17-19,30H,4-5,9,14,16H2,1-3H3,(H,31,32)/b26-8+
InChIKeySOUOKSHPPGIZRL-MWRNPHMMSA-N
XLogP5.21
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Samixogrel
CID 6436053
8-[(4-fluorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic Acid
CID 9803080
6-(4-(2-((4-Chlorobenzene-1-sulfonyl)amino)ethyl)phenyl)-6-(pyridin-3-yl)hexanoic acid
CID 3077003
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-3-ylmethyl-phenyl}-propionic acid
CID 10321942
4-(3-Pyridin-3-yl-propyl)-8-(toluene-4-sulfonylamino)-octanoic acid
CID 10432964
3-{3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-pyridin-4-ylmethyl-phenyl}-propionic acid
CID 19711412
3-Hexenoic acid, 6-(3-pyridinyl)-6-(4-(2-(((4-(trifluoromethyl)phenyl)sulfonyl)amino)ethyl)phenyl)-
CID 6449278
(E)-6-[2-(4-Fluoro-benzenesulfonylamino)-indan-5-yl]-6-pyridin-3-yl-hex-5-enoic acid
CID 22901615
(Iso)-Samixogrel
CID 6537211
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641
(E)-6-Pyridin-3-yl-6-{4-[2-(4-trifluoromethyl-benzenesulfonylamino)-ethyl]-phenyl}-hex-5-enoic acid
CID 10075294
3-[3-[2-(4-Chloro-benzenesulfonylamino)-ethyl]-5-(1-pyridin-3-yl-ethyl)-phenyl]-propionic acid
CID 10254246

Frequently Asked Questions

What is the IUPAC name of (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The IUPAC name of (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid (CID 10051348) is (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid is Cc1cc(C)c(S(=O)(=O)NCCc2ccc(/C(=C\CCCC(=O)O)c3cccnc3)cc2)c(C)c1.
What is the InChIKey of (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
The InChIKey is SOUOKSHPPGIZRL-MWRNPHMMSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20-17-21(2)28(22(3)18-20)35(33,34)30-16-14-23-10-12-24(13-11-23)26(8-4-5-9-27(31)32)25-7-6-15-29-19-25/h6-8,10-13,15,17-19,30H,4-5,9,14,16H2,1-3H3,(H,31,32)/b26-8+.
What are the key properties of (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid?
(E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid has a molecular weight of 492.64 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-pyridin-3-yl-6-[4-[2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]phenyl]hex-5-enoic acid is sourced from PubChem (CID 10051348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).