3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid

C15H23NO6S — CID 59820094

IUPAC3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCCC(=O)O)c(C)c1
InChIInChI=1S/C15H23NO6S/c1-11-9-13(21-4)10-12(2)15(11)23(19,20)16(3)6-8-22-7-5-14(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyPEUCDPKMPQWQRQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.42
Rot. Bonds9

About 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid

3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid (PubChem CID 59820094) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
PubChem CID59820094
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCCC(=O)O)c(C)c1
InChIInChI=1S/C15H23NO6S/c1-11-9-13(21-4)10-12(2)15(11)23(19,20)16(3)6-8-22-7-5-14(17)18/h9-10H,5-8H2,1-4H3,(H,17,18)
InChIKeyPEUCDPKMPQWQRQ-UHFFFAOYSA-N
XLogP1.42
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135
N-[2-(dimethylamino)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;ethane
CID 143534378
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11489578
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191698
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]propanoate;ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoate;iodomethane
CID 158531995
N-[(3R)-1-[3-(diethylamino)propanoyl]pyrrolidin-3-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59598077
N-[4-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116404

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid (CID 59820094) is 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid is COc1cc(C)c(S(=O)(=O)N(C)CCOCCC(=O)O)c(C)c1.
What is the InChIKey of 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid?
The InChIKey is PEUCDPKMPQWQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-11-9-13(21-4)10-12(2)15(11)23(19,20)16(3)6-8-22-7-5-14(17)18/h9-10H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid?
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid has a molecular weight of 345.42 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid is sourced from PubChem (CID 59820094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).