ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate

C15H21NO4S — CID 61022884

IUPACethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H21NO4S/c1-4-20-15(17)12-16(13(2)3)21(18,19)11-10-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+
InChIKeyBLBAPFATZANHFU-ZHACJKMWSA-N
MW311.40 g/mol
LogP2.26
Rot. Bonds7

About ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate

ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate (PubChem CID 61022884) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate
PubChem CID61022884
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H21NO4S/c1-4-20-15(17)12-16(13(2)3)21(18,19)11-10-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+
InChIKeyBLBAPFATZANHFU-ZHACJKMWSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[benzylsulfonyl(propan-2-yl)amino]acetate
CID 14879144
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[2-phenylethenylsulfonyl(propan-2-yl)amino]acetamide
CID 4193810
ethyl 2-[methyl(3-phenylprop-2-enyl)amino]acetate
CID 76932222
(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8958497
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8626732
ethyl 2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-(2,2-diethoxyethyl)amino]acetate
CID 22565205
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8958472
ethyl carbamate;stilbene
CID 175156091
ethyl acetate;stilbene
CID 159556390
2-[tert-butyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid
CID 19965196

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate (CID 61022884) is ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate?
The InChIKey is BLBAPFATZANHFU-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-20-15(17)12-16(13(2)3)21(18,19)11-10-14-8-6-5-7-9-14/h5-11,13H,4,12H2,1-3H3/b11-10+.
What are the key properties of ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate has a molecular weight of 311.40 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-phenylethenyl]sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 61022884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).