4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide

C21H27BrN2O3S — CID 143218622

IUPAC4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C21H27BrN2O3S/c1-21(2,3)15-23-20(25)17-11-12-18(22)19(13-17)28(26,27)24(4)14-16-9-7-5-6-8-10-16/h5-9,11-13H,10,14-15H2,1-4H3,(H,23,25)
InChIKeyQMDWMAYCVWTPBV-UHFFFAOYSA-N
MW467.43 g/mol
LogP4.29
Rot. Bonds6

About 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide

4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 143218622) has the molecular formula C21H27BrN2O3S and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
PubChem CID143218622
Molecular FormulaC21H27BrN2O3S
Molecular Weight467.43 g/mol
Exact Mass466.09
IUPAC Name4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C21H27BrN2O3S/c1-21(2,3)15-23-20(25)17-11-12-18(22)19(13-17)28(26,27)24(4)14-16-9-7-5-6-8-10-16/h5-9,11-13H,10,14-15H2,1-4H3,(H,23,25)
InChIKeyQMDWMAYCVWTPBV-UHFFFAOYSA-N
XLogP4.29
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
CID 143218570
4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
CID 143218526
4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-[[(1S,3R)-3-propan-2-ylcyclohexyl]methyl]benzamide;ethane
CID 143218614
4-bromo-N-(2,2-dimethylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 11683132
4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]benzamide;ethane;(4R)-1,3,3-trimethyl-2-propylbicyclo[2.2.1]heptane
CID 143218499
[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
CID 69225776
4-bromo-3-(dimethylsulfamoyl)-N,N-dimethylbenzamide
CID 43011499
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
4-bromo-3-(dimethylsulfamoyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 29333465
4-bromo-3-(dimethylsulfamoyl)-N-[3-(4-hydroxyphenyl)propyl]benzamide
CID 86974402
4-bromo-3-(dimethylsulfamoyl)-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]benzamide
CID 55969923
4-bromo-N-(3,5-dimethylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 26409361

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (CID 143218622) is 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is CN(CC1=CC=CC=CC1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br.
What is the InChIKey of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is QMDWMAYCVWTPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O3S/c1-21(2,3)15-23-20(25)17-11-12-18(22)19(13-17)28(26,27)24(4)14-16-9-7-5-6-8-10-16/h5-9,11-13H,10,14-15H2,1-4H3,(H,23,25).
What are the key properties of 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 467.43 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 143218622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).