N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide

C18H18BrN3O3S — CID 60575386

IUPACN-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
SMILESCc1cc(Br)ccc1N(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-13-12-15(19)6-9-17(13)22(2)18(23)14-4-7-16(8-5-14)26(24,25)21-11-3-10-20/h4-9,12,21H,3,11H2,1-2H3
InChIKeyROXLHJWGKHZCNX-UHFFFAOYSA-N
MW436.33 g/mol
LogP3.23
Rot. Bonds6

About N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide

N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide (PubChem CID 60575386) has the molecular formula C18H18BrN3O3S and a molecular weight of 436.33 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
PubChem CID60575386
Molecular FormulaC18H18BrN3O3S
Molecular Weight436.33 g/mol
Exact Mass435.03
IUPAC NameN-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
SMILESCc1cc(Br)ccc1N(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1
InChIInChI=1S/C18H18BrN3O3S/c1-13-12-15(19)6-9-17(13)22(2)18(23)14-4-7-16(8-5-14)26(24,25)21-11-3-10-20/h4-9,12,21H,3,11H2,1-2H3
InChIKeyROXLHJWGKHZCNX-UHFFFAOYSA-N
XLogP3.23
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 53.23
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-bromophenyl)methyl]-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide
CID 32758145
4-(2-cyanoethylsulfamoyl)-N-ethylbenzamide
CID 47112556
4-(2-cyanoethylsulfamoyl)-N-[(4-methylphenyl)methyl]-N-prop-2-ynylbenzamide
CID 48532822
N-[(4-chlorophenyl)methyl]-4-(2-cyanoethylsulfamoyl)benzamide
CID 32684648
4-(2-cyanoethylsulfamoyl)-N-(2-hydroxy-4-methylphenyl)benzamide
CID 46529163
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 8632755
[(1R)-1-cyanoethyl] 4-(2-cyanoethylsulfamoyl)benzoate
CID 7490666
2-hydroxyethyl 4-(2-cyanoethylsulfamoyl)benzoate
CID 24530923
4-(2-cyanoethylsulfamoyl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8742825
N-(5-bromo-2-methylphenyl)-2-cyano-N-methylacetamide
CID 115173041
4-(2-cyanoethylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 34298929
4-(2-cyanoethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304039

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide (CID 60575386) is N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide is Cc1cc(Br)ccc1N(C)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
The InChIKey is ROXLHJWGKHZCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3S/c1-13-12-15(19)6-9-17(13)22(2)18(23)14-4-7-16(8-5-14)26(24,25)21-11-3-10-20/h4-9,12,21H,3,11H2,1-2H3.
What are the key properties of N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide?
N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide has a molecular weight of 436.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-(2-cyanoethylsulfamoyl)-N-methylbenzamide is sourced from PubChem (CID 60575386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).