2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide

C15H22BrNO2S — CID 43573336

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCc1cc(SCC(=O)N(CCO)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H22BrNO2S/c1-10(2)17(5-6-18)15(19)9-20-14-8-11(3)13(16)7-12(14)4/h7-8,10,18H,5-6,9H2,1-4H3
InChIKeyLKXICKYPBFCUQV-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.39
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (PubChem CID 43573336) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
PubChem CID43573336
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
SMILESCc1cc(SCC(=O)N(CCO)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H22BrNO2S/c1-10(2)17(5-6-18)15(19)9-20-14-8-11(3)13(16)7-12(14)4/h7-8,10,18H,5-6,9H2,1-4H3
InChIKeyLKXICKYPBFCUQV-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573794
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
CID 62626207
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-(2-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573647
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
CID 60560791
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
4-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]piperazine-2,6-dione
CID 66083792
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide (CID 43573336) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide is Cc1cc(SCC(=O)N(CCO)C(C)C)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
The InChIKey is LKXICKYPBFCUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-10(2)17(5-6-18)15(19)9-20-14-8-11(3)13(16)7-12(14)4/h7-8,10,18H,5-6,9H2,1-4H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide has a molecular weight of 360.32 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 43573336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).