ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate

C21H25NO3S — CID 100961679

IUPACethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)C)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-5-25-21(23)19(15(2)3)20(17-9-7-6-8-10-17)22-26(24)18-13-11-16(4)12-14-18/h6-14,20,22H,5H2,1-4H3/t20-,26?/m0/s1
InChIKeyWYZHNOBXEGTTHK-DQUNLGLBSA-N
MW371.50 g/mol
LogP4.25
Rot. Bonds7

About ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate

ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate (PubChem CID 100961679) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
PubChem CID100961679
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Nameethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
SMILESCCOC(=O)C(=C(C)C)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3S/c1-5-25-21(23)19(15(2)3)20(17-9-7-6-8-10-17)22-26(24)18-13-11-16(4)12-14-18/h6-14,20,22H,5H2,1-4H3/t20-,26?/m0/s1
InChIKeyWYZHNOBXEGTTHK-DQUNLGLBSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate with MolForge

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Related Compounds

ethyl 2-[(ethanethioylamino)-phenylmethyl]-3-methylbut-2-enoate;methane
CID 143539241
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481
diethyl 2-[[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]methylidene]propanedioate
CID 12766611
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
ethyl (2S)-2-[(2-ethoxy-2-oxoacetyl)amino]-2-phenylacetate
CID 102489983
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate?
The IUPAC name of ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate (CID 100961679) is ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate.
What is the SMILES notation for ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate?
The canonical SMILES for ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate is CCOC(=O)C(=C(C)C)[C@@H](NS(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate?
The InChIKey is WYZHNOBXEGTTHK-DQUNLGLBSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-5-25-21(23)19(15(2)3)20(17-9-7-6-8-10-17)22-26(24)18-13-11-16(4)12-14-18/h6-14,20,22H,5H2,1-4H3/t20-,26?/m0/s1.
What are the key properties of ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate?
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate has a molecular weight of 371.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate is sourced from PubChem (CID 100961679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).