ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate

C15H22BrNO3S — CID 102130542

IUPACethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(NS(=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C15H22BrNO3S/c1-5-20-14(18)13(15(2,3)4)17-21(19)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3
InChIKeyILNKGZKWSOXCRB-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate

ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate (PubChem CID 102130542) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate
PubChem CID102130542
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Nameethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(NS(=O)Cc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C15H22BrNO3S/c1-5-20-14(18)13(15(2,3)4)17-21(19)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3
InChIKeyILNKGZKWSOXCRB-UHFFFAOYSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 2-[(4-bromophenyl)methyl]propanedioate
CID 10860456
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate
CID 102517360
ethyl (2S)-3-(4-bromophenyl)-2-methylpropanoate
CID 129395857
2-[(4-bromophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124787
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl N-[(4-bromophenyl)methylcarbamothioyl]carbamate
CID 71758606
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
ethyl 2-(4-fluoroanilino)-3,3-dimethylbutanoate
CID 61325169

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate (CID 102130542) is ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate is CCOC(=O)C(NS(=O)Cc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate?
The InChIKey is ILNKGZKWSOXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-5-20-14(18)13(15(2,3)4)17-21(19)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3.
What are the key properties of ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate?
ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate has a molecular weight of 376.32 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)methylsulfinylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 102130542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).