2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide

C14H19BrN2OS — CID 119551142

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)C1CCNC1
InChIInChI=1S/C14H19BrN2OS/c1-10-7-11(15)3-4-13(10)19-9-14(18)17(2)12-5-6-16-8-12/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyIVGZVHPUZIMWCH-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.67
Rot. Bonds4

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide (PubChem CID 119551142) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
PubChem CID119551142
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCc1cc(Br)ccc1SCC(=O)N(C)C1CCNC1
InChIInChI=1S/C14H19BrN2OS/c1-10-7-11(15)3-4-13(10)19-9-14(18)17(2)12-5-6-16-8-12/h3-4,7,12,16H,5-6,8-9H2,1-2H3
InChIKeyIVGZVHPUZIMWCH-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-2-(2-methylphenyl)sulfanyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119442046
4-(4-bromophenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylbutanamide
CID 119551624
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone
CID 119470906
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
N-(4-bromo-2-methylphenyl)-2-[methyl(pyrrolidin-3-yl)amino]acetamide;hydrochloride
CID 119922743
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylacetohydrazide
CID 55452932
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119552726
2,4-dibromo-N-methyl-N-pyrrolidin-3-ylbenzamide
CID 114018493
2-(4-methoxyphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119554487
4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092339
2-(5-bromo-2-methoxyphenyl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119552111
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2-methylphenyl)sulfanylethanone;hydrochloride
CID 120655926

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide (CID 119551142) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide is Cc1cc(Br)ccc1SCC(=O)N(C)C1CCNC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide?
The InChIKey is IVGZVHPUZIMWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-10-7-11(15)3-4-13(10)19-9-14(18)17(2)12-5-6-16-8-12/h3-4,7,12,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide has a molecular weight of 343.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 119551142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).