[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

C17H20BrN2OS+ — CID 2699472

IUPAC[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2OS/c1-20(11-13-6-8-16(22-2)9-7-13)12-17(21)19-15-5-3-4-14(18)10-15/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyJGQIBRHYTQIOBI-UHFFFAOYSA-O
MW380.33 g/mol
LogP2.82
Rot. Bonds6

About [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium

[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (PubChem CID 2699472) has the molecular formula C17H20BrN2OS+ and a molecular weight of 380.33 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
PubChem CID2699472
Molecular FormulaC17H20BrN2OS+
Molecular Weight380.33 g/mol
Exact Mass379.05
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
SMILESCSc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1
InChIInChI=1S/C17H19BrN2OS/c1-20(11-13-6-8-16(22-2)9-7-13)12-17(21)19-15-5-3-4-14(18)10-15/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1
InChIKeyJGQIBRHYTQIOBI-UHFFFAOYSA-O
XLogP2.82
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743
methyl-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]-[(4-methylsulfanylphenyl)methyl]azanium
CID 8595235
(2-anilino-2-oxoethyl)-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199091
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699478
[2-(4-methoxyanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2534470
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2451609
(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9040443
[2-(2,5-difluoroanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9199222
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198941
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(tert-butylamino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8767584

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium (CID 2699472) is [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is CSc1ccc(C[NH+](C)CC(=O)Nc2cccc(Br)c2)cc1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
The InChIKey is JGQIBRHYTQIOBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19BrN2OS/c1-20(11-13-6-8-16(22-2)9-7-13)12-17(21)19-15-5-3-4-14(18)10-15/h3-10H,11-12H2,1-2H3,(H,19,21)/p+1.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium?
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium has a molecular weight of 380.33 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium is sourced from PubChem (CID 2699472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).