tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate

C17H23NO4S — CID 153041713

IUPACtert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate
SMILESCC(C)[C@H](CS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-12(2)15(16(19)22-17(3,4)5)11-23(20,21)14-8-6-13(10-18)7-9-14/h6-9,12,15H,11H2,1-5H3/t15-/m0/s1
InChIKeyVFVAKULSGMIPDA-HNNXBMFYSA-N
MW337.44 g/mol
LogP2.95
Rot. Bonds5

About tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate

tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate (PubChem CID 153041713) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate
PubChem CID153041713
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate
SMILESCC(C)[C@H](CS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-12(2)15(16(19)22-17(3,4)5)11-23(20,21)14-8-6-13(10-18)7-9-14/h6-9,12,15H,11H2,1-5H3/t15-/m0/s1
InChIKeyVFVAKULSGMIPDA-HNNXBMFYSA-N
XLogP2.95
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-1-cyano-2-fluorocyclopropane-1-carboxylate
CID 134955507
Tert-butyl 2-(4-methylphenyl)sulfonylacetate
CID 11161555
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
Ethyl 2-[3-(benzenesulfonyl)prop-1-en-2-yl]-2-cyanopent-4-enoate
CID 135035884
Methyl 2-methyl-4-(4-methylphenyl)sulfonylbutanoate
CID 85626365
Ethyl 4-(4-vinylphenyl)sulfonylbutyrate
CID 17851956
Tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate
CID 20693378
2-(4-Cyanophenyl)sulfonylacetic acid
CID 23047870
Methyl [(4-cyanophenyl)sulfonyl]acetate
CID 53337673
Ethyl 2-[(4-cyanophenyl)sulfonyl]acetate
CID 53785475
Ethyl 3-(4-cyanophenyl)sulfonylpropanoate
CID 54212663

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate (CID 153041713) is tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate is CC(C)[C@H](CS(=O)(=O)c1ccc(C#N)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate?
The InChIKey is VFVAKULSGMIPDA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)15(16(19)22-17(3,4)5)11-23(20,21)14-8-6-13(10-18)7-9-14/h6-9,12,15H,11H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate?
tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate has a molecular weight of 337.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-cyanophenyl)sulfonylmethyl]-3-methylbutanoate is sourced from PubChem (CID 153041713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).