2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide

C17H17Br2ClN2O3S — CID 118042864

IUPAC2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(C)c(Br)c1N
InChIInChI=1S/C17H17Br2ClN2O3S/c1-3-26(24,25)14-5-4-11(20)6-10(14)8-22-17(23)12-7-13(18)9(2)15(19)16(12)21/h4-7H,3,8,21H2,1-2H3,(H,22,23)
InChIKeyARUQAVSYBJBGCQ-UHFFFAOYSA-N
MW524.66 g/mol
LogP4.48
Rot. Bonds5

About 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide

2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide (PubChem CID 118042864) has the molecular formula C17H17Br2ClN2O3S and a molecular weight of 524.66 g/mol. Its IUPAC name is 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide
PubChem CID118042864
Molecular FormulaC17H17Br2ClN2O3S
Molecular Weight524.66 g/mol
Exact Mass521.90
IUPAC Name2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(C)c(Br)c1N
InChIInChI=1S/C17H17Br2ClN2O3S/c1-3-26(24,25)14-5-4-11(20)6-10(14)8-22-17(23)12-7-13(18)9(2)15(19)16(12)21/h4-7H,3,8,21H2,1-2H3,(H,22,23)
InChIKeyARUQAVSYBJBGCQ-UHFFFAOYSA-N
XLogP4.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.48
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

[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 122552757
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
CID 162234705
2-amino-5-chloro-N-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]pyridine-3-carboxamide
CID 66877959
2-amino-3-bromo-N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-5-methylbenzamide
CID 158585900
tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 122504939
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
2-bromo-4-chloro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 113257915
N-(2-amino-2-ethylbutyl)-2-bromo-4-chlorobenzamide;hydrochloride
CID 119642321
N-[(3-amino-2-methylphenyl)methyl]-4-chloro-2-hydroxybenzamide
CID 103110241
2-bromo-5-chloro-N-ethylbenzamide
CID 18630175
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
2-bromo-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzamide
CID 103825239

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide?
The IUPAC name of 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide (CID 118042864) is 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide?
The canonical SMILES for 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(Br)c(C)c(Br)c1N.
What is the InChIKey of 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide?
The InChIKey is ARUQAVSYBJBGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClN2O3S/c1-3-26(24,25)14-5-4-11(20)6-10(14)8-22-17(23)12-7-13(18)9(2)15(19)16(12)21/h4-7H,3,8,21H2,1-2H3,(H,22,23).
What are the key properties of 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide?
2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide has a molecular weight of 524.66 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,5-dibromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 118042864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).