ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate

C14H21NO4S2 — CID 63238103

IUPACethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCCNC(CSc1ccc(S(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-5-2)10-20-11-6-8-12(9-7-11)21(3,17)18/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeySWPQIKAHUOSLQE-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.72
Rot. Bonds8

About ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate

ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate (PubChem CID 63238103) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
PubChem CID63238103
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Nameethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
SMILESCCNC(CSc1ccc(S(C)(=O)=O)cc1)C(=O)OCC
InChIInChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-5-2)10-20-11-6-8-12(9-7-11)21(3,17)18/h6-9,13,15H,4-5,10H2,1-3H3
InChIKeySWPQIKAHUOSLQE-UHFFFAOYSA-N
XLogP1.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
ethyl 3-(3-bromophenyl)sulfanyl-2-(ethylamino)propanoate
CID 62803023
ethyl 3-(3-chlorophenyl)sulfanyl-2-(ethylamino)propanoate
CID 55101614
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
ethyl 2-[1-(4-methylsulfonylphenyl)ethylamino]propanoate
CID 61498386
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
ethyl 2-(ethylamino)-3-(1,3-oxazol-2-ylsulfanyl)propanoate
CID 106924873
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 129389889

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate (CID 63238103) is ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate is CCNC(CSc1ccc(S(C)(=O)=O)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
The InChIKey is SWPQIKAHUOSLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-5-2)10-20-11-6-8-12(9-7-11)21(3,17)18/h6-9,13,15H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate?
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate has a molecular weight of 331.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate is sourced from PubChem (CID 63238103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).