2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

C15H22BrClN2OS — CID 119511014

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCc1cc(SCC(=O)NCC2CCCN2)c(C)cc1Br.Cl
InChIInChI=1S/C15H21BrN2OS.ClH/c1-10-7-14(11(2)6-13(10)16)20-9-15(19)18-8-12-4-3-5-17-12;/h6-7,12,17H,3-5,8-9H2,1-2H3,(H,18,19);1H
InChIKeyQPCQPCHCNFKXCS-UHFFFAOYSA-N
MW393.78 g/mol
LogP3.45
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (PubChem CID 119511014) has the molecular formula C15H22BrClN2OS and a molecular weight of 393.78 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
PubChem CID119511014
Molecular FormulaC15H22BrClN2OS
Molecular Weight393.78 g/mol
Exact Mass392.03
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
SMILESCc1cc(SCC(=O)NCC2CCCN2)c(C)cc1Br.Cl
InChIInChI=1S/C15H21BrN2OS.ClH/c1-10-7-14(11(2)6-13(10)16)20-9-15(19)18-8-12-4-3-5-17-12;/h6-7,12,17H,3-5,8-9H2,1-2H3,(H,18,19);1H
InChIKeyQPCQPCHCNFKXCS-UHFFFAOYSA-N
XLogP3.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119556120
2-(4-tert-butylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511892
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
2-(4-methoxyphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119514483
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-tert-butylsulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 62540759
cis-(1R,3S)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774632
2-(2-bromo-4,5-diethoxyphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119510428
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(6-oxopiperidin-3-yl)acetamide
CID 62490065
2-propylsulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide
CID 119511742
2-(2-methylphenyl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119260437

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride (CID 119511014) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is Cc1cc(SCC(=O)NCC2CCCN2)c(C)cc1Br.Cl.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
The InChIKey is QPCQPCHCNFKXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS.ClH/c1-10-7-14(11(2)6-13(10)16)20-9-15(19)18-8-12-4-3-5-17-12;/h6-7,12,17H,3-5,8-9H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride has a molecular weight of 393.78 g/mol, XLogP of 3.45, 5 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-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride is sourced from PubChem (CID 119511014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).