2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide

C14H19BrN2OS — CID 119450666

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
SMILESCc1cc(SCC(=O)NC2CCNC2)c(C)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-9-6-13(10(2)5-12(9)15)19-8-14(18)17-11-3-4-16-7-11/h5-6,11,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFMCJKFNAFDCKGO-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.64
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide (PubChem CID 119450666) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
PubChem CID119450666
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide
SMILESCc1cc(SCC(=O)NC2CCNC2)c(C)cc1Br
InChIInChI=1S/C14H19BrN2OS/c1-9-6-13(10(2)5-12(9)15)19-8-14(18)17-11-3-4-16-7-11/h5-6,11,16H,3-4,7-8H2,1-2H3,(H,17,18)
InChIKeyFMCJKFNAFDCKGO-UHFFFAOYSA-N
XLogP2.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(6-oxopiperidin-3-yl)acetamide
CID 62490065
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631
cis-(1R,3S)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774632
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)acetamide
CID 9264428
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119556120
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511014
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone;hydrochloride
CID 120659643
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 34749040
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide (CID 119450666) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide is Cc1cc(SCC(=O)NC2CCNC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide?
The InChIKey is FMCJKFNAFDCKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-9-6-13(10(2)5-12(9)15)19-8-14(18)17-11-3-4-16-7-11/h5-6,11,16H,3-4,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-pyrrolidin-3-ylacetamide has a molecular weight of 343.29 g/mol, XLogP of 2.64, 4 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-3-ylacetamide is sourced from PubChem (CID 119450666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).