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

C20H27BrN2O3S — CID 143218526

IUPAC4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CCCC=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C20H27BrN2O3S/c1-20(2,3)14-22-19(24)16-10-11-17(21)18(12-16)27(25,26)23(4)13-15-8-6-5-7-9-15/h6,8-12H,5,7,13-14H2,1-4H3,(H,22,24)
InChIKeyFCFNWIBGVOKDQW-UHFFFAOYSA-N
MW455.42 g/mol
LogP4.12
Rot. Bonds6

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

4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (PubChem CID 143218526) has the molecular formula C20H27BrN2O3S and a molecular weight of 455.42 g/mol. Its IUPAC name is 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
PubChem CID143218526
Molecular FormulaC20H27BrN2O3S
Molecular Weight455.42 g/mol
Exact Mass454.09
IUPAC Name4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
SMILESCN(CC1=CCCC=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br
InChIInChI=1S/C20H27BrN2O3S/c1-20(2,3)14-22-19(24)16-10-11-17(21)18(12-16)27(25,26)23(4)13-15-8-6-5-7-9-15/h6,8-12H,5,7,13-14H2,1-4H3,(H,22,24)
InChIKeyFCFNWIBGVOKDQW-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 54.12
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-[cyclohepta-1,3,5,6-tetraen-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide
CID 143218570
4-bromo-N-(2,2-dimethylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 11683132
4-bromo-N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)benzamide
CID 30500581
[2-bromo-5-(2,2-dimethylpropylcarbamoyl)phenyl]carbamic acid
CID 69225776
4-[cyclohexa-1,5-dien-1-ylmethyl(methyl)amino]benzoic acid
CID 169146694
3-bromo-N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-methoxybenzamide
CID 60682140
4-bromo-3-(dimethylsulfamoyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 29333465
4-bromo-N-(2,2-dimethylpropyl)-3-(2,2-dimethylpropyliminomethyl)benzamide
CID 68829645
4-bromo-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-fluorobenzamide
CID 103840192
4-bromo-3-[methyl(pent-4-enyl)sulfamoyl]benzoic acid
CID 104654987
4-bromo-N-(3-cyclohexyloxypropyl)-3-(dimethylsulfamoyl)benzamide
CID 31719944

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The IUPAC name of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide (CID 143218526) is 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is CN(CC1=CCCC=C1)S(=O)(=O)c1cc(C(=O)NCC(C)(C)C)ccc1Br.
What is the InChIKey of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
The InChIKey is FCFNWIBGVOKDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3S/c1-20(2,3)14-22-19(24)16-10-11-17(21)18(12-16)27(25,26)23(4)13-15-8-6-5-7-9-15/h6,8-12H,5,7,13-14H2,1-4H3,(H,22,24).
What are the key properties of 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide?
4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide has a molecular weight of 455.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[cyclohexa-1,5-dien-1-ylmethyl(methyl)sulfamoyl]-N-(2,2-dimethylpropyl)benzamide is sourced from PubChem (CID 143218526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).