ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate

C23H31NO7S — CID 92529564

IUPACethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C[C@H](O)C(OCC)OCC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO7S/c1-5-29-22(26)18-10-12-19(13-11-18)24(16-21(25)23(30-6-2)31-7-3)32(27,28)20-14-8-17(4)9-15-20/h8-15,21,23,25H,5-7,16H2,1-4H3/t21-/m0/s1
InChIKeyAMCFRLYHGIADQW-NRFANRHFSA-N
MW465.57 g/mol
LogP3.13
Rot. Bonds12

About ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate

ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 92529564) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
PubChem CID92529564
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Nameethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(N(C[C@H](O)C(OCC)OCC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H31NO7S/c1-5-29-22(26)18-10-12-19(13-11-18)24(16-21(25)23(30-6-2)31-7-3)32(27,28)20-14-8-17(4)9-15-20/h8-15,21,23,25H,5-7,16H2,1-4H3/t21-/m0/s1
InChIKeyAMCFRLYHGIADQW-NRFANRHFSA-N
XLogP3.13
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-azido-3-hydroxybutyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 3504353
ethyl 4-[(3-azido-2-oxopropyl)-(4-methylphenyl)sulfonylamino]benzoate
CID 5035228
ethyl 4-[butyl-(4-ethylphenyl)sulfonylamino]benzoate
CID 3785421
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
ethyl 4-[butyl-(3-chloro-4-methylphenyl)sulfonylamino]benzoate
CID 3457608
ethyl 4-[(2-amino-2-oxoethyl)-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]benzoate
CID 19260249
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
N-[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propoxy]phenoxy]propyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 99674364
ethyl 4-[methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]benzoate
CID 75443991
ethyl 4-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30260388
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate (CID 92529564) is ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate is CCOC(=O)c1ccc(N(C[C@H](O)C(OCC)OCC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is AMCFRLYHGIADQW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31NO7S/c1-5-29-22(26)18-10-12-19(13-11-18)24(16-21(25)23(30-6-2)31-7-3)32(27,28)20-14-8-17(4)9-15-20/h8-15,21,23,25H,5-7,16H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate?
ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 465.57 g/mol, XLogP of 3.13, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-3,3-diethoxy-2-hydroxypropyl]-(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 92529564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).