tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate

C16H23Cl2NO6S — CID 90959113

IUPACtert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate
SMILESCOc1cc(Cl)cc(Cl)c1S(=O)(=O)CNCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO6S/c1-16(2,3)25-14(20)9-24-6-5-19-10-26(21,22)15-12(18)7-11(17)8-13(15)23-4/h7-8,19H,5-6,9-10H2,1-4H3
InChIKeyZLGKVZRQTXRGMM-UHFFFAOYSA-N
MW428.33 g/mol
LogP2.68
Rot. Bonds9

About tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate

tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate (PubChem CID 90959113) has the molecular formula C16H23Cl2NO6S and a molecular weight of 428.33 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate
PubChem CID90959113
Molecular FormulaC16H23Cl2NO6S
Molecular Weight428.33 g/mol
Exact Mass427.06
IUPAC Nametert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate
SMILESCOc1cc(Cl)cc(Cl)c1S(=O)(=O)CNCCOCC(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO6S/c1-16(2,3)25-14(20)9-24-6-5-19-10-26(21,22)15-12(18)7-11(17)8-13(15)23-4/h7-8,19H,5-6,9-10H2,1-4H3
InChIKeyZLGKVZRQTXRGMM-UHFFFAOYSA-N
XLogP2.68
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate (CID 90959113) is tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate is COc1cc(Cl)cc(Cl)c1S(=O)(=O)CNCCOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate?
The InChIKey is ZLGKVZRQTXRGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO6S/c1-16(2,3)25-14(20)9-24-6-5-19-10-26(21,22)15-12(18)7-11(17)8-13(15)23-4/h7-8,19H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate?
tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate has a molecular weight of 428.33 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2,4-dichloro-6-methoxyphenyl)sulfonylmethylamino]ethoxy]acetate is sourced from PubChem (CID 90959113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).