4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide

C16H15BrN2O2S — CID 9402849

IUPAC4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
SMILESCSc1cccc(NC(=O)CNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O2S/c1-22-14-4-2-3-13(9-14)19-15(20)10-18-16(21)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyXPSDPAXKXLPBNC-UHFFFAOYSA-N
MW379.28 g/mol
LogP3.54
Rot. Bonds5

About 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide

4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide (PubChem CID 9402849) has the molecular formula C16H15BrN2O2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
PubChem CID9402849
Molecular FormulaC16H15BrN2O2S
Molecular Weight379.28 g/mol
Exact Mass378.00
IUPAC Name4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
SMILESCSc1cccc(NC(=O)CNC(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O2S/c1-22-14-4-2-3-13(9-14)19-15(20)10-18-16(21)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,21)(H,19,20)
InChIKeyXPSDPAXKXLPBNC-UHFFFAOYSA-N
XLogP3.54
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 27229119
3,4,5-trimethoxy-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide
CID 17475270
N-[2-(3-methylsulfanylanilino)-2-oxoethyl]furan-2-carboxamide
CID 9402829
4-bromo-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930162
4-methylsulfanyl-N-(3-methylsulfanylphenyl)benzamide
CID 9403388
N-[2-(4-bromoanilino)-2-oxoethyl]-4-(phenylcarbamoylamino)benzamide
CID 55960943
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
4-(4-bromophenoxy)-N-(3-methylsulfanylphenyl)butanamide
CID 5032574
tert-butyl N-[2-[3-[(4-bromobenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917109
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
N-[2-(3-acetylanilino)-2-oxoethyl]-4-methylbenzamide
CID 34830762

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide (CID 9402849) is 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide is CSc1cccc(NC(=O)CNC(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide?
The InChIKey is XPSDPAXKXLPBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2S/c1-22-14-4-2-3-13(9-14)19-15(20)10-18-16(21)11-5-7-12(17)8-6-11/h2-9H,10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide?
4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide has a molecular weight of 379.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzamide is sourced from PubChem (CID 9402849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).