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

C23H30N2O4S — CID 10002804

IUPAC(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-2-3-17-30(28,29)25-16-14-19-10-12-20(13-11-19)22(8-4-5-9-23(26)27)21-7-6-15-24-18-21/h6-8,10-13,15,18,25H,2-5,9,14,16-17H2,1H3,(H,26,27)/b22-8+
InChIKeyTVMXSNRHWWGXFV-GZIVZEMBSA-N
MW430.57 g/mol
LogP4.03
Rot. Bonds13

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

(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (PubChem CID 10002804) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
PubChem CID10002804
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC Name(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
SMILESCCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1
InChIInChI=1S/C23H30N2O4S/c1-2-3-17-30(28,29)25-16-14-19-10-12-20(13-11-19)22(8-4-5-9-23(26)27)21-7-6-15-24-18-21/h6-8,10-13,15,18,25H,2-5,9,14,16-17H2,1H3,(H,26,27)/b22-8+
InChIKeyTVMXSNRHWWGXFV-GZIVZEMBSA-N
XLogP4.03
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-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

6-[4-[2-[(4-methylphenyl)sulfonylamino]ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54460875
(E)-10-phenyl-10-pyridin-3-yldec-9-enoic acid
CID 13417263
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267
3-[(E)-1-phenylhex-1-enyl]pyridine
CID 67869388
(Z)-6-[4-[(4-methylphenyl)sulfonylamino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099582
6-[4-(naphthalene-1-carbonylamino)phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 54065609
(Z)-7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-7-pyridin-3-ylhept-6-enoic acid
CID 10320222
4-[2-(hexadecylsulfonylamino)ethyl]benzoic acid
CID 12945832
N-[4-[2-(hexanoylamino)ethyl]phenyl]sulfonylpyridine-3-carboxamide
CID 70214048
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
(Z)-6-[4-[(2-phenylbenzoyl)amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 19099626

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The IUPAC name of (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid (CID 10002804) is (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The canonical SMILES for (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is CCCCS(=O)(=O)NCCc1ccc(/C(=C\CCCC(=O)O)c2cccnc2)cc1.
What is the InChIKey of (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
The InChIKey is TVMXSNRHWWGXFV-GZIVZEMBSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-2-3-17-30(28,29)25-16-14-19-10-12-20(13-11-19)22(8-4-5-9-23(26)27)21-7-6-15-24-18-21/h6-8,10-13,15,18,25H,2-5,9,14,16-17H2,1H3,(H,26,27)/b22-8+.
What are the key properties of (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid?
(E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid has a molecular weight of 430.57 g/mol, XLogP of 4.03, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-[2-(butylsulfonylamino)ethyl]phenyl]-6-pyridin-3-ylhex-5-enoic acid is sourced from PubChem (CID 10002804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).