methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate

C14H21NO3S — CID 115908205

IUPACmethyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CCS(C)=O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(8-9-19(3)17)15-10-12-4-6-13(7-5-12)14(16)18-2/h4-7,11,15H,8-10H2,1-3H3
InChIKeyVAVJZBITKJKYIV-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.72
Rot. Bonds7

About methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate

methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate (PubChem CID 115908205) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
PubChem CID115908205
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Namemethyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)CCS(C)=O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(8-9-19(3)17)15-10-12-4-6-13(7-5-12)14(16)18-2/h4-7,11,15H,8-10H2,1-3H3
InChIKeyVAVJZBITKJKYIV-UHFFFAOYSA-N
XLogP1.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-methylsulfinylbutan-2-ylamino)methyl]furan-3-carboxylate
CID 104586512
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 4-[(3-methylsulfinylbutylamino)methyl]benzoate
CID 115924396
4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
CID 115688240
methyl 4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzoate
CID 61473251
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115697731
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
methyl 4-[[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]methyl]benzoate
CID 43750662
4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
CID 115688233
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate (CID 115908205) is methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate is COC(=O)c1ccc(CNC(C)CCS(C)=O)cc1.
What is the InChIKey of methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate?
The InChIKey is VAVJZBITKJKYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(8-9-19(3)17)15-10-12-4-6-13(7-5-12)14(16)18-2/h4-7,11,15H,8-10H2,1-3H3.
What are the key properties of methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate?
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate has a molecular weight of 283.39 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate is sourced from PubChem (CID 115908205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).