2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide

C15H22BrNO2S — CID 115701663

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
SMILESCc1cc(SCC(=O)NCC(O)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H22BrNO2S/c1-9(2)13(18)7-17-15(19)8-20-14-6-10(3)12(16)5-11(14)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyNSYCWHCSIHYYGI-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.29
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide (PubChem CID 115701663) 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-hydroxy-3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
PubChem CID115701663
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
SMILESCc1cc(SCC(=O)NCC(O)C(C)C)c(C)cc1Br
InChIInChI=1S/C15H22BrNO2S/c1-9(2)13(18)7-17-15(19)8-20-14-6-10(3)12(16)5-11(14)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19)
InChIKeyNSYCWHCSIHYYGI-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
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
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511014
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide (CID 115701663) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide is Cc1cc(SCC(=O)NCC(O)C(C)C)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide?
The InChIKey is NSYCWHCSIHYYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-9(2)13(18)7-17-15(19)8-20-14-6-10(3)12(16)5-11(14)4/h5-6,9,13,18H,7-8H2,1-4H3,(H,17,19).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide has a molecular weight of 360.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 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-hydroxy-3-methylbutyl)acetamide is sourced from PubChem (CID 115701663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).