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

C22H37NO5S — CID 143657905

IUPACtert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
SMILESCC.COc1cc(C)c(S(=O)N(CCOCC(=O)OC(C)(C)C)C2CC2)c(C)c1
InChIInChI=1S/C20H31NO5S.C2H6/c1-14-11-17(24-6)12-15(2)19(14)27(23)21(16-7-8-16)9-10-25-13-18(22)26-20(3,4)5;1-2/h11-12,16H,7-10,13H2,1-6H3;1-2H3
InChIKeyIAONMRAZPIZNQW-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.18
Rot. Bonds9

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

tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane (PubChem CID 143657905) has the molecular formula C22H37NO5S and a molecular weight of 427.61 g/mol. Its IUPAC name is tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
PubChem CID143657905
Molecular FormulaC22H37NO5S
Molecular Weight427.61 g/mol
Exact Mass427.24
IUPAC Nametert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane
SMILESCC.COc1cc(C)c(S(=O)N(CCOCC(=O)OC(C)(C)C)C2CC2)c(C)c1
InChIInChI=1S/C20H31NO5S.C2H6/c1-14-11-17(24-6)12-15(2)19(14)27(23)21(16-7-8-16)9-10-25-13-18(22)26-20(3,4)5;1-2/h11-12,16H,7-10,13H2,1-6H3;1-2H3
InChIKeyIAONMRAZPIZNQW-UHFFFAOYSA-N
XLogP4.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetamide
CID 143632122
N-[(3S)-3-(4-ethylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide
CID 143631982
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methyl-N-[(1R)-3-(4-methylpiperazin-1-yl)cyclopentyl]acetamide
CID 143761818
4-methoxy-N,2,6-trimethyl-N-[2-[2-[3-[methyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-oxoethoxy]ethyl]benzenesulfinamide
CID 143749577
N-cyclohexyl-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;(3S)-N,N-dimethylpyrrolidin-3-amine
CID 143761921
ethyl 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]propanoate
CID 143749576
methyl 2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]acetate
CID 143749579
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]ethoxy]-N-methylacetamide;1-(2-pyrrolidin-1-ylethyl)pyrrolidine
CID 143632251
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane?
The IUPAC name of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane (CID 143657905) is tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane?
The canonical SMILES for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane is CC.COc1cc(C)c(S(=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)sulfinylamino]ethoxy]acetate;ethane?
The InChIKey is IAONMRAZPIZNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5S.C2H6/c1-14-11-17(24-6)12-15(2)19(14)27(23)21(16-7-8-16)9-10-25-13-18(22)26-20(3,4)5;1-2/h11-12,16H,7-10,13H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane?
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane has a molecular weight of 427.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfinylamino]ethoxy]acetate;ethane is sourced from PubChem (CID 143657905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).