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

C19H19NO4S — CID 10893664

IUPACethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3/t17-,18-/m0/s1
InChIKeyDJDZLUCBSYZBST-ROUUACIJSA-N
MW357.43 g/mol
LogP3.09
Rot. Bonds7

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

ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate (PubChem CID 10893664) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
PubChem CID10893664
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Nameethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate
SMILESCCOC(=O)C[C@@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3/t17-,18-/m0/s1
InChIKeyDJDZLUCBSYZBST-ROUUACIJSA-N
XLogP3.09
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Dihydro-Rofecoxib
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Diethyl 8-cyano-2,2,14,14-tetramethyl-8-(4-methylphenyl)sulfonylpentadecanedioate
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2-((3-(Trifluoromethyl)phenyl)sulfonyl)ethyl benzenepropanoate
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CID 16755364

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The IUPAC name of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate (CID 10893664) is ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate.
What is the SMILES notation for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The canonical SMILES for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate is CCOC(=O)C[C@@H](c1ccccc1)[C@H](C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
The InChIKey is DJDZLUCBSYZBST-ROUUACIJSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-2-24-19(21)13-17(15-9-5-3-6-10-15)18(14-20)25(22,23)16-11-7-4-8-12-16/h3-12,17-18H,2,13H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate?
ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate has a molecular weight of 357.43 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-4-(benzenesulfonyl)-4-cyano-3-phenylbutanoate is sourced from PubChem (CID 10893664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).