N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide

C18H18BrN3O3S — CID 32758145

IUPACN-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-22(13-14-3-7-16(19)8-4-14)18(23)15-5-9-17(10-6-15)26(24,25)21-12-2-11-20/h3-10,21H,2,12-13H2,1H3
InChIKeyGKUHHXJMLGOCFS-UHFFFAOYSA-N
MW436.33 g/mol
LogP2.91
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide

N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide (PubChem CID 32758145) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
PubChem CID32758145
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
SMILESCN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-22(13-14-3-7-16(19)8-4-14)18(23)15-5-9-17(10-6-15)26(24,25)21-12-2-11-20/h3-10,21H,2,12-13H2,1H3
InChIKeyGKUHHXJMLGOCFS-UHFFFAOYSA-N
XLogP2.91
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.91
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

N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
CID 60575386
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 9416389
4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide
CID 48532822
N-[(4-ethylphenyl)methyl]-4-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 38045289
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
N-[[4-(dimethylamino)phenyl]methyl]-4-(2-methoxyethylsulfamoyl)-N-methylbenzamide
CID 35805338
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 15999681
4-bromo-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630849
N-benzyl-3-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 17192390
4-(tert-butylsulfamoyl)-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 39860972
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide (CID 32758145) is N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide is CN(Cc1ccc(Br)cc1)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The InChIKey is GKUHHXJMLGOCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-22(13-14-3-7-16(19)8-4-14)18(23)15-5-9-17(10-6-15)26(24,25)21-12-2-11-20/h3-10,21H,2,12-13H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide has a molecular weight of 436.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 32758145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).