tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate

C20H33NO6S — CID 91307131

IUPACtert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C20H33NO6S/c1-14(2)21(9-10-26-13-18(22)27-20(5,6)7)28(23,24)19-15(3)11-17(25-8)12-16(19)4/h11-12,14H,9-10,13H2,1-8H3
InChIKeySYXPUKHVVQYJFN-UHFFFAOYSA-N
MW415.55 g/mol
LogP3.07
Rot. Bonds9

About tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate

tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate (PubChem CID 91307131) has the molecular formula C20H33NO6S and a molecular weight of 415.55 g/mol. Its IUPAC name is tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
PubChem CID91307131
Molecular FormulaC20H33NO6S
Molecular Weight415.55 g/mol
Exact Mass415.20
IUPAC Nametert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C(C)C)c(C)c1
InChIInChI=1S/C20H33NO6S/c1-14(2)21(9-10-26-13-18(22)27-20(5,6)7)28(23,24)19-15(3)11-17(25-8)12-16(19)4/h11-12,14H,9-10,13H2,1-8H3
InChIKeySYXPUKHVVQYJFN-UHFFFAOYSA-N
XLogP3.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
N-benzyl-N-(2-hydroxyethyl)-4-methoxy-2,6-dimethylbenzenesulfonamide;tert-butyl 2-[2-[benzyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate;tert-butyl 2-bromoacetate
CID 159188297
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
CID 143657905
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
tert-butyl 2-[2-(3-butan-2-yl-5-methoxyphenoxy)ethoxy]acetate
CID 59029725
N-[2-(dimethylamino)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;ethane
CID 143534378
tert-butyl 2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonyl-1,1-dioxo-1,4-thiazinan-3-yl]methoxy]acetate
CID 71057219
N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191698
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate (CID 91307131) is tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)OC(C)(C)C)C(C)C)c(C)c1.
What is the InChIKey of tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate?
The InChIKey is SYXPUKHVVQYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO6S/c1-14(2)21(9-10-26-13-18(22)27-20(5,6)7)28(23,24)19-15(3)11-17(25-8)12-16(19)4/h11-12,14H,9-10,13H2,1-8H3.
What are the key properties of tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate?
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate has a molecular weight of 415.55 g/mol, XLogP of 3.07, 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-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate is sourced from PubChem (CID 91307131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).