ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate

C23H27NO6S — CID 40733935

IUPACethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
SMILESCCOC(=O)C(OCC)(OCC)[C@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27NO6S/c1-4-28-22(25)23(29-5-2,30-6-3)21(18-13-9-7-10-14-18)20(17-24)31(26,27)19-15-11-8-12-16-19/h7-16,20-21H,4-6H2,1-3H3/t20-,21+/m0/s1
InChIKeyWABJAUWEWNPYAR-LEWJYISDSA-N
MW445.54 g/mol
LogP3.47
Rot. Bonds11

About ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate

ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate (PubChem CID 40733935) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
PubChem CID40733935
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Nameethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate
SMILESCCOC(=O)C(OCC)(OCC)[C@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H27NO6S/c1-4-28-22(25)23(29-5-2,30-6-3)21(18-13-9-7-10-14-18)20(17-24)31(26,27)19-15-11-8-12-16-19/h7-16,20-21H,4-6H2,1-3H3/t20-,21+/m0/s1
InChIKeyWABJAUWEWNPYAR-LEWJYISDSA-N
XLogP3.47
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate 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

ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
ethyl (3S,5R)-5-cyano-2,2-diethoxy-5-(4-methoxyanilino)-3-phenylpentanoate
CID 101401342
ethyl 2-[2,2-bis(benzenesulfonyl)ethyl]-2-cyano-4,4-diethoxybutanoate
CID 11671058
ethyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpropanoate
CID 11139141
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
ethyl 2-benzhydryloxy-2-cyanoacetate
CID 24975162
1-O-ethyl 4-O-methyl 2-cyano-2-methyl-3-phenylbutanedioate
CID 102442872
N-(2,2,2-triethoxy-1-phenylethyl)acetamide
CID 10968440
ethyl 4,4-bis(benzenesulfonyl)-2-ethyl-2-nitrobutanoate
CID 53343251
ethyl 2-cyano-3-phenylpentanoate
CID 519797
ethyl N-[cyano(phenyl)methyl]carbamate
CID 60763548

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate?
The IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate (CID 40733935) is ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate.
What is the SMILES notation for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate?
The canonical SMILES for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate is CCOC(=O)C(OCC)(OCC)[C@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate?
The InChIKey is WABJAUWEWNPYAR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-4-28-22(25)23(29-5-2,30-6-3)21(18-13-9-7-10-14-18)20(17-24)31(26,27)19-15-11-8-12-16-19/h7-16,20-21H,4-6H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate?
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate has a molecular weight of 445.54 g/mol, XLogP of 3.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-2,2-diethoxy-3-phenylbutanoate is sourced from PubChem (CID 40733935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).