(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate

C21H24N2O4S — CID 8941440

IUPAC(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C21H24N2O4S/c1-15(20(24)27-14-17-8-6-5-7-16(17)13-22)23-28(25,26)19-11-9-18(10-12-19)21(2,3)4/h5-12,15,23H,14H2,1-4H3/t15-/m0/s1
InChIKeyIKJYTTSBJHTAFV-HNNXBMFYSA-N
MW400.50 g/mol
LogP3.27
Rot. Bonds6

About (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate

(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate (PubChem CID 8941440) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
PubChem CID8941440
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
SMILESC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C21H24N2O4S/c1-15(20(24)27-14-17-8-6-5-7-16(17)13-22)23-28(25,26)19-11-9-18(10-12-19)21(2,3)4/h5-12,15,23H,14H2,1-4H3/t15-/m0/s1
InChIKeyIKJYTTSBJHTAFV-HNNXBMFYSA-N
XLogP3.27
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-cyanophenyl)methyl 2-benzamidopropanoate
CID 42898245
methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 87040237
methyl 2-[(4-tert-butylphenyl)sulfonylamino]propanoate
CID 60626142
(5-cyano-2-fluorophenyl)methyl (2S)-2-(benzenesulfonamido)propanoate
CID 55936418
[2-(4-tert-butylphenyl)-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 16565544
[2-(2-cyanoanilino)-2-oxoethyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 2455479
naphthalen-1-ylmethyl (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936257
(2S)-N-benzyl-2-[(4-tert-butylphenyl)sulfonylamino]propanamide
CID 9041047
(1-cyanoindolizin-2-yl)methyl 2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42936714
ethyl 2-[(4-cyano-3-methylphenyl)sulfonylamino]propanoate
CID 106833128
(2-ethoxyphenyl)methyl (2S)-2-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 8842049
(2-cyanophenyl)methyl carbamate
CID 66644204

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate (CID 8941440) is (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate is C[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
The InChIKey is IKJYTTSBJHTAFV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15(20(24)27-14-17-8-6-5-7-16(17)13-22)23-28(25,26)19-11-9-18(10-12-19)21(2,3)4/h5-12,15,23H,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate?
(2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate has a molecular weight of 400.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (2S)-2-[(4-tert-butylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 8941440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).