N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide

C18H17BrN2O3S — CID 5085970

IUPACN-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-12(22)13-2-6-15(7-3-13)20-17(23)10-25-11-18(24)21-16-8-4-14(19)5-9-16/h2-9H,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyNUPRWETWHULHSS-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.96
Rot. Bonds7

About N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide

N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 5085970) has the molecular formula C18H17BrN2O3S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID5085970
Molecular FormulaC18H17BrN2O3S
Molecular Weight421.32 g/mol
Exact Mass420.01
IUPAC NameN-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide
SMILESCC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H17BrN2O3S/c1-12(22)13-2-6-15(7-3-13)20-17(23)10-25-11-18(24)21-16-8-4-14(19)5-9-16/h2-9H,10-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyNUPRWETWHULHSS-UHFFFAOYSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
N-(4-acetylphenyl)-5-(4-bromophenyl)-5-oxopentanamide
CID 110423647
N-(4-acetylphenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66104887
3-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 64914068
2-(2-amino-2-methylpropyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 66230911
1-[4-(4-bromoanilino)phenyl]ethanone
CID 11543832
N-(4-acetylphenyl)-2-[2-(methylamino)-3-oxobutyl]sulfanylacetamide
CID 118700307
methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
N-(4-bromophenyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 7964866
N'-(4-acetamidophenyl)-N-(4-acetylphenyl)propanediamide
CID 108956176
2-(3-acetylpyrrol-1-yl)-N-(4-bromophenyl)acetamide
CID 79107153
N-(4-acetylphenyl)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]acetamide
CID 9263772

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide (CID 5085970) is N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide is CC(=O)c1ccc(NC(=O)CSCC(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is NUPRWETWHULHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O3S/c1-12(22)13-2-6-15(7-3-13)20-17(23)10-25-11-18(24)21-16-8-4-14(19)5-9-16/h2-9H,10-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide?
N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 421.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 5085970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).