2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide

C18H19BrN2O2S — CID 1333269

IUPAC2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSCC(=O)Nc1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-8-14(19)9-13(2)18(12)21-17(23)11-24-10-16(22)20-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUHJBYCXYRNGHAL-UHFFFAOYSA-N
MW407.33 g/mol
LogP4.38
Rot. Bonds6

About 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 1333269) has the molecular formula C18H19BrN2O2S and a molecular weight of 407.33 g/mol. Its IUPAC name is 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID1333269
Molecular FormulaC18H19BrN2O2S
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCc1cc(Br)cc(C)c1NC(=O)CSCC(=O)Nc1ccccc1
InChIInChI=1S/C18H19BrN2O2S/c1-12-8-14(19)9-13(2)18(12)21-17(23)11-24-10-16(22)20-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyUHJBYCXYRNGHAL-UHFFFAOYSA-N
XLogP4.38
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 967041
N-naphthalen-2-yl-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylacetamide
CID 1322911
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
2-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 7574872
1-(2,4-dibromo-6-methylphenyl)-3-phenylurea
CID 4558595
2-(2-anilino-2-oxoethyl)sulfanylacetate
CID 5216476
N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[(4-bromophenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1248119
2-phenacylsulfanyl-N-phenylacetamide
CID 569693
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylacetamide
CID 9339160
N-(4-bromophenyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 7964866
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-N-phenylacetamide
CID 8968994

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 1333269) is 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide is Cc1cc(Br)cc(C)c1NC(=O)CSCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is UHJBYCXYRNGHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2S/c1-12-8-14(19)9-13(2)18(12)21-17(23)11-24-10-16(22)20-15-6-4-3-5-7-15/h3-9H,10-11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 407.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1333269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).