4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide

C19H23BrN2O3S2 — CID 46796939

IUPAC4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C19H23BrN2O3S2/c1-13-5-7-16(11-14(13)2)26-10-9-21-19(23)15-6-8-17(20)18(12-15)27(24,25)22(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,23)
InChIKeyYOCJSGBMTCSJGS-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.84
Rot. Bonds7

About 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide

4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide (PubChem CID 46796939) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide
PubChem CID46796939
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide
SMILESCc1ccc(SCCNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1C
InChIInChI=1S/C19H23BrN2O3S2/c1-13-5-7-16(11-14(13)2)26-10-9-21-19(23)15-6-8-17(20)18(12-15)27(24,25)22(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,23)
InChIKeyYOCJSGBMTCSJGS-UHFFFAOYSA-N
XLogP3.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(dimethylsulfamoyl)-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86974402
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
4-bromo-N-(3-cyclohexyloxypropyl)-3-(dimethylsulfamoyl)benzamide
CID 31719944
3-(dimethylsulfamoyl)-4-methyl-N-pentylbenzamide
CID 110295894
4-bromo-N-(3,5-dimethylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 26409361
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
3-bromo-4-(dimethylsulfamoyl)-N-[3-(methylamino)propyl]benzamide
CID 119434371
4-bromo-3-(dimethylsulfamoyl)-N,N-bis(2-methoxyethyl)benzamide
CID 43010416
N-(2-aminoethyl)-3-(dimethylsulfamoyl)-4-methoxybenzamide;hydrochloride
CID 119383906
3-(dimethylsulfamoyl)-N-[2-(4-methoxyphenoxy)ethyl]-4-methylbenzamide
CID 110295892
4-bromo-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-(dimethylsulfamoyl)benzamide
CID 55783644
4-bromo-3-(dimethylsulfamoyl)-N-(3-indol-1-ylpropyl)benzamide
CID 17495544

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide (CID 46796939) is 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide is Cc1ccc(SCCNC(=O)c2ccc(Br)c(S(=O)(=O)N(C)C)c2)cc1C.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide?
The InChIKey is YOCJSGBMTCSJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-13-5-7-16(11-14(13)2)26-10-9-21-19(23)15-6-8-17(20)18(12-15)27(24,25)22(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,21,23).
What are the key properties of 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide?
4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide has a molecular weight of 471.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 46796939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).