N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide

C13H17BrN2O2S — CID 18160466

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H17BrN2O2S/c1-9-7-10(14)3-4-11(9)16-13(18)8-15-12(17)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZLKSOMKZDWQWFO-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.57
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide (PubChem CID 18160466) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
PubChem CID18160466
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
SMILESCSCCC(=O)NCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C13H17BrN2O2S/c1-9-7-10(14)3-4-11(9)16-13(18)8-15-12(17)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyZLKSOMKZDWQWFO-UHFFFAOYSA-N
XLogP2.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 27781440
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 27781319
3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 18159015
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,5-dimethylphenoxy)propanamide
CID 27781487
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906327
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 51575860
N-(4-bromo-2-methylphenyl)-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide
CID 111629478
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide (CID 18160466) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide is CSCCC(=O)NCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide?
The InChIKey is ZLKSOMKZDWQWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-9-7-10(14)3-4-11(9)16-13(18)8-15-12(17)5-6-19-2/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide has a molecular weight of 345.26 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide is sourced from PubChem (CID 18160466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).