butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate

C14H21NO6S — CID 3688922

IUPACbutyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H21NO6S/c1-4-5-8-21-14(16)10-15-22(17,18)13-9-11(19-2)6-7-12(13)20-3/h6-7,9,15H,4-5,8,10H2,1-3H3
InChIKeyWAKLMZZJRMKIKX-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.33
Rot. Bonds9

About butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate

butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate (PubChem CID 3688922) has the molecular formula C14H21NO6S and a molecular weight of 331.39 g/mol. Its IUPAC name is butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate
PubChem CID3688922
Molecular FormulaC14H21NO6S
Molecular Weight331.39 g/mol
Exact Mass331.11
IUPAC Namebutyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C14H21NO6S/c1-4-5-8-21-14(16)10-15-22(17,18)13-9-11(19-2)6-7-12(13)20-3/h6-7,9,15H,4-5,8,10H2,1-3H3
InChIKeyWAKLMZZJRMKIKX-UHFFFAOYSA-N
XLogP1.33
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-heptyl-2,5-dimethoxybenzenesulfonamide
CID 19681274
2,5-dimethoxy-N-octylbenzenesulfonamide
CID 19681340
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 27664736
2,5-dimethoxy-N-(3-propoxypropyl)benzenesulfonamide
CID 4987407
N-(2-ethylhexyl)-2,5-dimethoxybenzenesulfonamide
CID 19681648
2-[[2-[(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]-4-methylpentanamide
CID 3870840
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110370292
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(3-methylbutyl)acetamide
CID 112995202
3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165859
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
2-[(2,5-dimethoxyphenyl)sulfonylamino]-N-(2,4-dimethylphenyl)acetamide
CID 112996416

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate (CID 3688922) is butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate is CCCCOC(=O)CNS(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate?
The InChIKey is WAKLMZZJRMKIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO6S/c1-4-5-8-21-14(16)10-15-22(17,18)13-9-11(19-2)6-7-12(13)20-3/h6-7,9,15H,4-5,8,10H2,1-3H3.
What are the key properties of butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate?
butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate has a molecular weight of 331.39 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,5-dimethoxyphenyl)sulfonylamino]acetate is sourced from PubChem (CID 3688922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).