tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate

C20H31NO6S — CID 59820154

IUPACtert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C2CC2)c(C)c1
InChIInChI=1S/C20H31NO6S/c1-14-11-17(25-6)12-15(2)19(14)28(23,24)21(16-7-8-16)9-10-26-13-18(22)27-20(3,4)5/h11-12,16H,7-10,13H2,1-6H3
InChIKeyMADXOJIXCSBNGL-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.82
Rot. Bonds9

About tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate

tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate (PubChem CID 59820154) has the molecular formula C20H31NO6S and a molecular weight of 413.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
PubChem CID59820154
Molecular FormulaC20H31NO6S
Molecular Weight413.54 g/mol
Exact Mass413.19
IUPAC Nametert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C2CC2)c(C)c1
InChIInChI=1S/C20H31NO6S/c1-14-11-17(25-6)12-15(2)19(14)28(23,24)21(16-7-8-16)9-10-26-13-18(22)27-20(3,4)5/h11-12,16H,7-10,13H2,1-6H3
InChIKeyMADXOJIXCSBNGL-UHFFFAOYSA-N
XLogP2.82
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate (CID 59820154) is tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C2CC2)c(C)c1.
What is the InChIKey of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate?
The InChIKey is MADXOJIXCSBNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO6S/c1-14-11-17(25-6)12-15(2)19(14)28(23,24)21(16-7-8-16)9-10-26-13-18(22)27-20(3,4)5/h11-12,16H,7-10,13H2,1-6H3.
What are the key properties of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate?
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate has a molecular weight of 413.54 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate is sourced from PubChem (CID 59820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).