ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate

C23H29N3O6S — CID 59904091

IUPACethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate
SMILESC#CC[C@@H](CC(=O)OCC)NS(=O)(=O)c1cccc(OCCCC/N=c2\ccccn2O)c1
InChIInChI=1S/C23H29N3O6S/c1-3-10-19(17-23(27)31-4-2)25-33(29,30)21-12-9-11-20(18-21)32-16-8-6-14-24-22-13-5-7-15-26(22)28/h1,5,7,9,11-13,15,18-19,25,28H,4,6,8,10,14,16-17H2,2H3/b24-22+/t19-/m0/s1
InChIKeyBNYXZTNKPHTODV-DRGFOCDESA-N
MW475.57 g/mol
LogP2.11
Rot. Bonds13

About ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate

ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate (PubChem CID 59904091) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate
PubChem CID59904091
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Nameethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate
SMILESC#CC[C@@H](CC(=O)OCC)NS(=O)(=O)c1cccc(OCCCC/N=c2\ccccn2O)c1
InChIInChI=1S/C23H29N3O6S/c1-3-10-19(17-23(27)31-4-2)25-33(29,30)21-12-9-11-20(18-21)32-16-8-6-14-24-22-13-5-7-15-26(22)28/h1,5,7,9,11-13,15,18-19,25,28H,4,6,8,10,14,16-17H2,2H3/b24-22+/t19-/m0/s1
InChIKeyBNYXZTNKPHTODV-DRGFOCDESA-N
XLogP2.11
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]-4-naphthalen-2-ylbutanoate
CID 21306339
ethyl 2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-4-methyl-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaenyl]acetate
CID 91423593
3-acetyl-N-hex-5-yn-3-ylbenzenesulfonamide
CID 115650571
4-[(3-ethoxyphenyl)sulfonylamino]-5-phenylpentanoic acid
CID 120728791
[[3-(4-aminobutoxy)phenyl]sulfonylamino] butanoate
CID 91477105
2-[14-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl]acetic acid
CID 90766832
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
(2R)-2-[(3-ethoxyphenyl)sulfonylamino]-3-hydroxy-N-methylpropanamide
CID 124742237
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
3-(3-methylsulfonylphenoxy)propanamide
CID 55149798
3-amino-N-methyl-N-[3-(3-methylsulfonylphenoxy)propyl]-3-phenylpropanamide
CID 119950695
ethyl 2-[3-[methyl(phenyl)sulfamoyl]phenoxy]acetate
CID 140968028

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate?
The IUPAC name of ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate (CID 59904091) is ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate?
The canonical SMILES for ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate is C#CC[C@@H](CC(=O)OCC)NS(=O)(=O)c1cccc(OCCCC/N=c2\ccccn2O)c1.
What is the InChIKey of ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate?
The InChIKey is BNYXZTNKPHTODV-DRGFOCDESA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-3-10-19(17-23(27)31-4-2)25-33(29,30)21-12-9-11-20(18-21)32-16-8-6-14-24-22-13-5-7-15-26(22)28/h1,5,7,9,11-13,15,18-19,25,28H,4,6,8,10,14,16-17H2,2H3/b24-22+/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate?
ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate has a molecular weight of 475.57 g/mol, XLogP of 2.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[3-[4-[(1-hydroxy-2-pyridinylidene)amino]butoxy]phenyl]sulfonylamino]hex-5-ynoate is sourced from PubChem (CID 59904091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).