2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide

C17H24BrNO3S — CID 52834535

IUPAC2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide
SMILESCC1CCC(C)(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-13-6-8-17(2,9-7-13)19-16(20)12-23(21,22)11-14-4-3-5-15(18)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyZIINAWCDBOKPQI-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.45
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide

2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide (PubChem CID 52834535) has the molecular formula C17H24BrNO3S and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide
PubChem CID52834535
Molecular FormulaC17H24BrNO3S
Molecular Weight402.35 g/mol
Exact Mass401.07
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide
SMILESCC1CCC(C)(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrNO3S/c1-13-6-8-17(2,9-7-13)19-16(20)12-23(21,22)11-14-4-3-5-15(18)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20)
InChIKeyZIINAWCDBOKPQI-UHFFFAOYSA-N
XLogP3.45
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-(3-bromophenyl)acetamide
CID 114314942
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-(1-amino-2-cyclopropylpropan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119574464
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578
N-(1,4-dimethylcyclohexyl)-3-(3-fluorophenyl)propanamide
CID 86876241
1-[(3-bromophenyl)methyl]-4-methylcyclohexan-1-amine
CID 60799051
2-[(3-bromophenyl)methylsulfonyl]-1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethanone
CID 124589919
N-(1-amino-4-methylpentan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119587419
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide (CID 52834535) is 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide is CC1CCC(C)(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)CC1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide?
The InChIKey is ZIINAWCDBOKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3S/c1-13-6-8-17(2,9-7-13)19-16(20)12-23(21,22)11-14-4-3-5-15(18)10-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide?
2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide has a molecular weight of 402.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonyl]-N-(1,4-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 52834535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).