2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide

C16H16BrNO3S — CID 7731168

IUPAC2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO3S/c1-12-5-7-15(8-6-12)18-16(19)11-22(20,21)10-13-3-2-4-14(17)9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyIXQIUCTWAQUGKQ-UHFFFAOYSA-N
MW382.28 g/mol
LogP3.31
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide

2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide (PubChem CID 7731168) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
PubChem CID7731168
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C16H16BrNO3S/c1-12-5-7-15(8-6-12)18-16(19)11-22(20,21)10-13-3-2-4-14(17)9-13/h2-9H,10-11H2,1H3,(H,18,19)
InChIKeyIXQIUCTWAQUGKQ-UHFFFAOYSA-N
XLogP3.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzoate
CID 7731250
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
2-[(3-bromophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 7699280
N-[(4-fluorophenyl)methyl]-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]benzamide
CID 39083783
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
N-methyl-3-[[2-(4-methylanilino)-2-oxoethyl]sulfonylmethyl]-N-(2-pyridin-4-ylethyl)benzamide
CID 39076615
2-[(3-bromophenyl)methylsulfonyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55573485
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide
CID 52741726
2-(3-bromophenyl)-N-(3,5-dimethylphenyl)acetamide
CID 100697605
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide (CID 7731168) is 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CS(=O)(=O)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
The InChIKey is IXQIUCTWAQUGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c1-12-5-7-15(8-6-12)18-16(19)11-22(20,21)10-13-3-2-4-14(17)9-13/h2-9H,10-11H2,1H3,(H,18,19).
What are the key properties of 2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide?
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide has a molecular weight of 382.28 g/mol, XLogP of 3.31, 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-(4-methylphenyl)acetamide is sourced from PubChem (CID 7731168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).