2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide

C15H21BrN2O3S2 — CID 39999661

IUPAC2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21BrN2O3S2/c1-11-9-12(16)3-4-14(11)22-10-15(19)17-13-5-7-18(8-6-13)23(2,20)21/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyZBLYPJXXHVSLMV-UHFFFAOYSA-N
MW421.38 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide

2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide (PubChem CID 39999661) has the molecular formula C15H21BrN2O3S2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
PubChem CID39999661
Molecular FormulaC15H21BrN2O3S2
Molecular Weight421.38 g/mol
Exact Mass420.02
IUPAC Name2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide
SMILESCc1cc(Br)ccc1SCC(=O)NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21BrN2O3S2/c1-11-9-12(16)3-4-14(11)22-10-15(19)17-13-5-7-18(8-6-13)23(2,20)21/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19)
InChIKeyZBLYPJXXHVSLMV-UHFFFAOYSA-N
XLogP2.39
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56568902
2-(4-bromo-2-methylphenyl)sulfanyl-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55959675
2-(4-bromo-2-methylphenyl)sulfanyl-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 34206787
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(4-bromo-2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119456259
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7976217
2-(2,4-dimethylphenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 35528661
2-(4-bromo-2-methylphenyl)-N-cyclopropylacetamide
CID 166638837
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-methylsulfonylpiperidin-4-yl)acetamide
CID 46566352
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-propylpiperidin-4-yl)acetamide
CID 9264428
2-(2-amino-5-bromophenyl)sulfanyl-N-cyclopentylacetamide
CID 79533636
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide (CID 39999661) is 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide is Cc1cc(Br)ccc1SCC(=O)NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
The InChIKey is ZBLYPJXXHVSLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3S2/c1-11-9-12(16)3-4-14(11)22-10-15(19)17-13-5-7-18(8-6-13)23(2,20)21/h3-4,9,13H,5-8,10H2,1-2H3,(H,17,19).
What are the key properties of 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide?
2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide has a molecular weight of 421.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)sulfanyl-N-(1-methylsulfonylpiperidin-4-yl)acetamide is sourced from PubChem (CID 39999661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).