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

C26H28N2O4S — CID 54460875

IUPAC6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(C(=CCCCC(=O)O)c3cccnc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-20-8-14-24(15-9-20)33(31,32)28-18-16-21-10-12-22(13-11-21)25(6-2-3-7-26(29)30)23-5-4-17-27-19-23/h4-6,8-15,17,19,28H,2-3,7,16,18H2,1H3,(H,29,30)
InChIKeyXBMUFQALKMIYCY-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.60
Rot. Bonds11

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

6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 54460875) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID54460875
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCc1ccc(S(=O)(=O)NCCc2ccc(C(=CCCCC(=O)O)c3cccnc3)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-20-8-14-24(15-9-20)33(31,32)28-18-16-21-10-12-22(13-11-21)25(6-2-3-7-26(29)30)23-5-4-17-27-19-23/h4-6,8-15,17,19,28H,2-3,7,16,18H2,1H3,(H,29,30)
InChIKeyXBMUFQALKMIYCY-UHFFFAOYSA-N
XLogP4.60
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid with MolForge

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Related Compounds

(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582
(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10002804
4-[(E)-3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]-3-pyridin-3-ylprop-2-enyl]benzoic acid
CID 10346995
8-[4-[(4-chlorophenyl)sulfonylamino]phenyl]-8-pyridin-3-yloct-7-enoic acid
CID 57268349
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54173583
(Z)-6-[3-(naphthalen-2-ylsulfonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099614
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
6-[4-[2-[(4-bromophenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhexanoic acid
CID 15713286
4-chloro-N-[2-[4-[(E)-N-hydroxy-C-pyridin-3-ylcarbonimidoyl]phenyl]ethyl]benzenesulfonamide
CID 10364563

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 54460875) is 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is Cc1ccc(S(=O)(=O)NCCc2ccc(C(=CCCCC(=O)O)c3cccnc3)cc2)cc1.
What is the InChIKey of 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is XBMUFQALKMIYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-20-8-14-24(15-9-20)33(31,32)28-18-16-21-10-12-22(13-11-21)25(6-2-3-7-26(29)30)23-5-4-17-27-19-23/h4-6,8-15,17,19,28H,2-3,7,16,18H2,1H3,(H,29,30).
What are the key properties of 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 464.59 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 54460875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).