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

C18H19BrN2O4S — CID 18159015

IUPAC3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O4S/c1-13-11-14(19)7-8-16(13)21-18(23)12-20-17(22)9-10-26(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyUAECLYIJAFMBEI-UHFFFAOYSA-N
MW439.33 g/mol
LogP2.68
Rot. Bonds7

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

3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide (PubChem CID 18159015) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
PubChem CID18159015
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H19BrN2O4S/c1-13-11-14(19)7-8-16(13)21-18(23)12-20-17(22)9-10-26(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23)
InChIKeyUAECLYIJAFMBEI-UHFFFAOYSA-N
XLogP2.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-2-methylphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 4101952
3-(benzenesulfonyl)-N-(2,4-dimethylphenyl)propanamide
CID 17310093
N-(4-bromo-2-methylphenyl)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 3360808
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
4-amino-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]butanamide;hydrochloride
CID 119269095
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-bromophenyl)sulfanylpropanamide
CID 55704272
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-ethoxyphenoxy)butanamide
CID 26071027
3-(benzenesulfonyl)-N-(4-bromophenyl)propanamide
CID 7202615
N-(4-bromo-2-methylphenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetyl]amino]acetamide
CID 8897041
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 27781697
3-(1H-benzimidazol-2-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 35955632
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide (CID 18159015) is 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide?
The InChIKey is UAECLYIJAFMBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-13-11-14(19)7-8-16(13)21-18(23)12-20-17(22)9-10-26(24,25)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide?
3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide has a molecular weight of 439.33 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide is sourced from PubChem (CID 18159015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).