ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate

C15H23NO4S — CID 143749576

IUPACethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-20-14(17)7-8-16(4)21(18)15-11(2)9-13(19-5)10-12(15)3/h9-10H,6-8H2,1-5H3
InChIKeyWMIWGOAVLKICCW-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.22
Rot. Bonds7

About ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate

ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate (PubChem CID 143749576) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
PubChem CID143749576
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)c1c(C)cc(OC)cc1C
InChIInChI=1S/C15H23NO4S/c1-6-20-14(17)7-8-16(4)21(18)15-11(2)9-13(19-5)10-12(15)3/h9-10H,6-8H2,1-5H3
InChIKeyWMIWGOAVLKICCW-UHFFFAOYSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
ethyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethylamino]-2-oxoacetate
CID 143632031
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoylamino]phenyl]butanamide
CID 143632262
ethyl 4-[[[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]acetyl]-methylamino]methyl]benzoate
CID 143632740
N-[4-[[4-(dimethylamino)cyclohexyl]amino]cyclohexyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632303
N-[[4-[[4-(dimethylamino)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanamide
CID 143632079
N-[[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631858
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
CID 158531995
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
N-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982
N-[[4-[2-(dimethylamino)ethyl-methylamino]phenyl]methyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143632013

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate (CID 143749576) is ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate is CCOC(=O)CCN(C)S(=O)c1c(C)cc(OC)cc1C.
What is the InChIKey of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate?
The InChIKey is WMIWGOAVLKICCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-6-20-14(17)7-8-16(4)21(18)15-11(2)9-13(19-5)10-12(15)3/h9-10H,6-8H2,1-5H3.
What are the key properties of ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate?
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate has a molecular weight of 313.42 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate is sourced from PubChem (CID 143749576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).