2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide

C14H13BrN2O3S — CID 79704730

IUPAC2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2N)c1
InChIInChI=1S/C14H13BrN2O3S/c1-21(19,20)11-4-2-3-10(8-11)17-14(18)12-6-5-9(15)7-13(12)16/h2-8H,16H2,1H3,(H,17,18)
InChIKeyBLUPPMMHFABSOB-UHFFFAOYSA-N
MW369.24 g/mol
LogP2.69
Rot. Bonds3

About 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide

2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide (PubChem CID 79704730) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide
PubChem CID79704730
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide
SMILESCS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2N)c1
InChIInChI=1S/C14H13BrN2O3S/c1-21(19,20)11-4-2-3-10(8-11)17-14(18)12-6-5-9(15)7-13(12)16/h2-8H,16H2,1H3,(H,17,18)
InChIKeyBLUPPMMHFABSOB-UHFFFAOYSA-N
XLogP2.69
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-(4-methylsulfonylphenyl)benzamide
CID 79704047
2-amino-4-bromo-N-(3-hydroxyphenyl)benzamide
CID 79723333
2,4-dibromo-N-(3-sulfamoylphenyl)benzamide
CID 103885203
2,4-dimethyl-N-(3-methylsulfonylphenyl)benzamide
CID 27334640
2-amino-4-bromo-N-methylsulfonylbenzamide
CID 103287307
3-bromo-5-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 104852044
2-fluoro-3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 80710690
3-amino-4-chloro-N-(3-methylsulfonylphenyl)benzamide
CID 60923802
2-amino-4-bromo-N-(3-chloro-4-methylphenyl)benzamide
CID 79714244
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
2-bromo-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 169002636
2-amino-4-bromo-N-[4-(dimethylamino)phenyl]benzamide
CID 79713794

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide (CID 79704730) is 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide is CS(=O)(=O)c1cccc(NC(=O)c2ccc(Br)cc2N)c1.
What is the InChIKey of 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide?
The InChIKey is BLUPPMMHFABSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-21(19,20)11-4-2-3-10(8-11)17-14(18)12-6-5-9(15)7-13(12)16/h2-8H,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide?
2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide has a molecular weight of 369.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-(3-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 79704730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).