ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate

C14H21NO6S — CID 95975765

IUPACethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate
SMILESCCOC(=O)[C@H](C)N(C)S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H21NO6S/c1-6-21-14(16)10(2)15(3)22(17,18)13-9-11(19-4)7-8-12(13)20-5/h7-10H,6H2,1-5H3/t10-/m0/s1
InChIKeyQRTYYLFQBQEHHA-JTQLQIEISA-N
MW331.39 g/mol
LogP1.28
Rot. Bonds7

About ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate

ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate (PubChem CID 95975765) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate
PubChem CID95975765
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Nameethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate
SMILESCCOC(=O)[C@H](C)N(C)S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H21NO6S/c1-6-21-14(16)10(2)15(3)22(17,18)13-9-11(19-4)7-8-12(13)20-5/h7-10H,6H2,1-5H3/t10-/m0/s1
InChIKeyQRTYYLFQBQEHHA-JTQLQIEISA-N
XLogP1.28
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 32945132
2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 45371745
2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 27001573
N-(2-amino-1-cyclopropylethyl)-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 116652179
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
ethyl 1-[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]piperidine-4-carboxylate
CID 45375569
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
N-(4-ethoxyphenyl)sulfonyl-2,5-dimethoxy-N-propylbenzenesulfonamide
CID 4785615
N-[4-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]phenyl]-N-methylacetamide
CID 113094905
2,5-dimethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2954841
N-(1-aminopropan-2-yl)-2-chloro-5-methoxy-N-methylbenzenesulfonamide
CID 119982572

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate (CID 95975765) is ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate is CCOC(=O)[C@H](C)N(C)S(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate?
The InChIKey is QRTYYLFQBQEHHA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21NO6S/c1-6-21-14(16)10(2)15(3)22(17,18)13-9-11(19-4)7-8-12(13)20-5/h7-10H,6H2,1-5H3/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate?
ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate has a molecular weight of 331.39 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 95975765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).