methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate

C14H21NO4S2 — CID 63237839

IUPACmethyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCCNC(CCSc1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-2)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyMIQDJKPBFBGROX-UHFFFAOYSA-N
MW331.46 g/mol
LogP1.72
Rot. Bonds8

About methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate

methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate (PubChem CID 63237839) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
PubChem CID63237839
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
SMILESCCNC(CCSc1ccc(S(C)(=O)=O)cc1)C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-2)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8,13,15H,4,9-10H2,1-3H3
InChIKeyMIQDJKPBFBGROX-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-propan-2-ylphenyl)sulfanylbutanoate
CID 63034491
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
methyl 2-bromo-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 81091513
methyl 4-(2,4-dimethylphenyl)sulfanyl-2-(ethylamino)butanoate
CID 63034318
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
4-(4-chlorophenyl)sulfanyl-2-(ethylamino)butanamide
CID 63035351
2-(ethylamino)-4-(4-methylsulfonylphenoxy)butanoic acid
CID 63035311
methyl 2-(4-methylsulfonylanilino)butanoate
CID 113292297
2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825

Frequently Asked Questions

What is the IUPAC name of methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate (CID 63237839) is methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate is CCNC(CCSc1ccc(S(C)(=O)=O)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
The InChIKey is MIQDJKPBFBGROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-15-13(14(16)19-2)9-10-20-11-5-7-12(8-6-11)21(3,17)18/h5-8,13,15H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate?
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate 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 methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate is sourced from PubChem (CID 63237839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).