ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate

C23H32N2O8S2 — CID 3870360

IUPACethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C23H32N2O8S2/c1-5-33-23(26)20(25-35(29,30)22-16-18(31-3)11-14-21(22)32-4)8-6-7-15-24-34(27,28)19-12-9-17(2)10-13-19/h9-14,16,20,24-25H,5-8,15H2,1-4H3
InChIKeyFJNBJDLTHZTTNR-UHFFFAOYSA-N
MW528.65 g/mol
LogP2.37
Rot. Bonds14

About ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate

ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate (PubChem CID 3870360) has the molecular formula C23H32N2O8S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
PubChem CID3870360
Molecular FormulaC23H32N2O8S2
Molecular Weight528.65 g/mol
Exact Mass528.16
IUPAC Nameethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
SMILESCCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C23H32N2O8S2/c1-5-33-23(26)20(25-35(29,30)22-16-18(31-3)11-14-21(22)32-4)8-6-7-15-24-34(27,28)19-12-9-17(2)10-13-19/h9-14,16,20,24-25H,5-8,15H2,1-4H3
InChIKeyFJNBJDLTHZTTNR-UHFFFAOYSA-N
XLogP2.37
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-6-[(4-methylphenyl)sulfonylamino]-2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]hexanoate
CID 74224203
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-6-(naphthalen-2-ylsulfonylamino)hexanoate
CID 74225288
N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-ethylsulfonylbutanoic acid
CID 108781283
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
N-(3-hydroxybutyl)-2,5-dimethoxybenzenesulfonamide
CID 64912067
ethyl 2-deuterio-2-[(4-methoxybenzoyl)amino]-5-[(4-methylphenyl)sulfonylamino]pentanoate
CID 172880304
2-[(2,5-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244972
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
2,5-dimethoxy-N-pentan-2-ylbenzenesulfonamide
CID 2954841
N-[3-ethoxy-3-(4-methoxyphenyl)propyl]-4-methylbenzenesulfonamide
CID 102320005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The IUPAC name of ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate (CID 3870360) is ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate.
What is the SMILES notation for ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The canonical SMILES for ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate is CCOC(=O)C(CCCCNS(=O)(=O)c1ccc(C)cc1)NS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
The InChIKey is FJNBJDLTHZTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O8S2/c1-5-33-23(26)20(25-35(29,30)22-16-18(31-3)11-14-21(22)32-4)8-6-7-15-24-34(27,28)19-12-9-17(2)10-13-19/h9-14,16,20,24-25H,5-8,15H2,1-4H3.
What are the key properties of ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate?
ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate has a molecular weight of 528.65 g/mol, XLogP of 2.37, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]-6-[(4-methylphenyl)sulfonylamino]hexanoate is sourced from PubChem (CID 3870360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).