4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide

C21H25BrN2O3S — CID 143218570

IUPAC4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CC=CC=C=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C21H25BrN2O3S/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/h5-7,9-13H,14-15H2,1-4H3,(H,23,25)
InChIKeyDNQXEWODVBLCAY-UHFFFAOYSA-N
MW465.41 g/mol
LogP4.05
Rot. Bonds6

About 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide

4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 143218570) has the molecular formula C21H25BrN2O3S and a molecular weight of 465.41 g/mol. Its IUPAC name is 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
PubChem CID143218570
Molecular FormulaC21H25BrN2O3S
Molecular Weight465.41 g/mol
Exact Mass464.08
IUPAC Name4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CC=CC=C=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C21H25BrN2O3S/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/h5-7,9-13H,14-15H2,1-4H3,(H,23,25)
InChIKeyDNQXEWODVBLCAY-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[cyclohepta-1,3,5-trien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
CID 143218622
4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
CID 143218526
4-bromo-N-(2,2-dimethylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 11683132
[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
CID 69225776
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
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-(3,5-dimethylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 26409361
4-bromo-N-(2,2-dimethylpropyl)-3-(2,2-dimethylpropyliminomethyl)benzamide
CID 68829645
4-bromo-N-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-(dimethylsulfamoyl)benzamide
CID 46796939
4-bromo-3-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 65387521
4-methyl-3-[methyl-[3-(methylamino)-3-oxopropyl]sulfamoyl]benzoic acid
CID 104654629
4-bromo-3-[methyl(4-methylsulfanylbutan-2-yl)sulfamoyl]benzoic acid
CID 104656578

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (CID 143218570) is 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is CN(CC1=CC=CC=C=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br.
What is the InChIKey of 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is DNQXEWODVBLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3S/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/h5-7,9-13H,14-15H2,1-4H3,(H,23,25).
What are the key properties of 4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
4-bromo-3-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 465.41 g/mol, XLogP of 4.05, 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-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 143218570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).