N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

C26H28BrFN2O3S — CID 100797999

IUPACN-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrFN2O3S/c1-4-20-14-22(27)15-21(5-2)26(20)29-25(31)17-30(16-19-8-10-23(28)11-9-19)34(32,33)24-12-6-18(3)7-13-24/h6-15H,4-5,16-17H2,1-3H3,(H,29,31)
InChIKeyYDIVHUPMSFKJFN-UHFFFAOYSA-N
MW547.49 g/mol
LogP5.85
Rot. Bonds9

About N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 100797999) has the molecular formula C26H28BrFN2O3S and a molecular weight of 547.49 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID100797999
Molecular FormulaC26H28BrFN2O3S
Molecular Weight547.49 g/mol
Exact Mass546.10
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrFN2O3S/c1-4-20-14-22(27)15-21(5-2)26(20)29-25(31)17-30(16-19-8-10-23(28)11-9-19)34(32,33)24-12-6-18(3)7-13-24/h6-15H,4-5,16-17H2,1-3H3,(H,29,31)
InChIKeyYDIVHUPMSFKJFN-UHFFFAOYSA-N
XLogP5.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 100797673
N-(2-ethyl-6-methylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 30233542
N-(4-bromo-2-fluorophenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069025
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,6-difluorophenyl)acetamide
CID 126086350
2-[4-[[2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]phenyl]acetamide
CID 100793272
N-[(4-fluorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 126072480
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2,4,5-trichlorophenyl)acetamide
CID 126068193
N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 100797750
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2620856

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 100797999) is N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is CCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is YDIVHUPMSFKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O3S/c1-4-20-14-22(27)15-21(5-2)26(20)29-25(31)17-30(16-19-8-10-23(28)11-9-19)34(32,33)24-12-6-18(3)7-13-24/h6-15H,4-5,16-17H2,1-3H3,(H,29,31).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 547.49 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100797999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).