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

C25H25IN2O4S — CID 15684002

IUPAC(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C25H25IN2O4S/c26-22-10-12-23(13-11-22)33(31,32)28-16-14-19-5-3-6-20(17-19)24(8-1-2-9-25(29)30)21-7-4-15-27-18-21/h3-8,10-13,15,17-18,28H,1-2,9,14,16H2,(H,29,30)/b24-8+
InChIKeyPJZSRUKFPMOTFE-KTZMUZOWSA-N
MW576.46 g/mol
LogP4.89
Rot. Bonds11

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

(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 15684002) has the molecular formula C25H25IN2O4S and a molecular weight of 576.46 g/mol. Its IUPAC name is (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID15684002
Molecular FormulaC25H25IN2O4S
Molecular Weight576.46 g/mol
Exact Mass576.06
IUPAC Name(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESO=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1
InChIInChI=1S/C25H25IN2O4S/c26-22-10-12-23(13-11-22)33(31,32)28-16-14-19-5-3-6-20(17-19)24(8-1-2-9-25(29)30)21-7-4-15-27-18-21/h3-8,10-13,15,17-18,28H,1-2,9,14,16H2,(H,29,30)/b24-8+
InChIKeyPJZSRUKFPMOTFE-KTZMUZOWSA-N
XLogP4.89
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.46
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Cgs 22652
CID 131717
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-Chloro-benzenesulfonylamino)-2-(5-pyridin-3-yl-pentyl)-octanoic acid
CID 9982645
8-[[4-(Trifluoromethyl)phenyl]sulfonylamino]-4-[3-(3-pyridinyl)propyl]octanoic acid
CID 10005641

Frequently Asked Questions

What is the IUPAC name of (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 15684002) is (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is O=C(O)CCC/C=C(/c1cccnc1)c1cccc(CCNS(=O)(=O)c2ccc(I)cc2)c1.
What is the InChIKey of (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is PJZSRUKFPMOTFE-KTZMUZOWSA-N. The full InChI is InChI=1S/C25H25IN2O4S/c26-22-10-12-23(13-11-22)33(31,32)28-16-14-19-5-3-6-20(17-19)24(8-1-2-9-25(29)30)21-7-4-15-27-18-21/h3-8,10-13,15,17-18,28H,1-2,9,14,16H2,(H,29,30)/b24-8+.
What are the key properties of (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 576.46 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[3-[2-[(4-iodophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 15684002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).