2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

C19H21BrN2O2S — CID 52736699

IUPAC2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-13(2)14-6-8-16(9-7-14)21-18(23)11-25-12-19(24)22-17-5-3-4-15(20)10-17/h3-10,13H,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJDBUKAQAYSQCBF-UHFFFAOYSA-N
MW421.36 g/mol
LogP4.88
Rot. Bonds7

About 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide

2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 52736699) has the molecular formula C19H21BrN2O2S and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
PubChem CID52736699
Molecular FormulaC19H21BrN2O2S
Molecular Weight421.36 g/mol
Exact Mass420.05
IUPAC Name2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSCC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C19H21BrN2O2S/c1-13(2)14-6-8-16(9-7-14)21-18(23)11-25-12-19(24)22-17-5-3-4-15(20)10-17/h3-10,13H,11-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyJDBUKAQAYSQCBF-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 43392397
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-[(3R)-3-hydroxy-4-methylpentyl]acetamide
CID 95787783
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 7746783
2-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2978975
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
2-(N-acetyl-3-bromoanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 113177946
2-(cyanomethylsulfanyl)-N-(4-propan-2-ylphenyl)acetamide
CID 47166085
N-(3-bromophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 4237422
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide (CID 52736699) is 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSCC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is JDBUKAQAYSQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S/c1-13(2)14-6-8-16(9-7-14)21-18(23)11-25-12-19(24)22-17-5-3-4-15(20)10-17/h3-10,13H,11-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide?
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 421.36 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 52736699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).