N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide

C25H25BrClFN2O3S — CID 100797750

IUPACN-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H25BrClFN2O3S/c1-3-17-13-20(26)14-18(4-2)25(17)29-24(31)16-30(15-19-7-5-6-8-23(19)28)34(32,33)22-11-9-21(27)10-12-22/h5-14H,3-4,15-16H2,1-2H3,(H,29,31)
InChIKeyRPQKTVVBGVAZBM-UHFFFAOYSA-N
MW567.91 g/mol
LogP6.20
Rot. Bonds9

About N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide

N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide (PubChem CID 100797750) has the molecular formula C25H25BrClFN2O3S and a molecular weight of 567.91 g/mol. Its IUPAC name is N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
PubChem CID100797750
Molecular FormulaC25H25BrClFN2O3S
Molecular Weight567.91 g/mol
Exact Mass566.04
IUPAC NameN-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
SMILESCCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H25BrClFN2O3S/c1-3-17-13-20(26)14-18(4-2)25(17)29-24(31)16-30(15-19-7-5-6-8-23(19)28)34(32,33)22-11-9-21(27)10-12-22/h5-14H,3-4,15-16H2,1-2H3,(H,29,31)
InChIKeyRPQKTVVBGVAZBM-UHFFFAOYSA-N
XLogP6.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.91
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-2-ethyl-6-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]acetamide
CID 100797673
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126325627
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
CID 100798052
2-[(2-chloro-6-fluorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-(2,6-diethylphenyl)acetamide
CID 126332352
2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 126058172
N-(3,5-dichlorophenyl)-2-[(2-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126064523
N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 94861239
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 43871955
N-(4-bromo-2,6-diethylphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797999
N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-(4-chlorophenyl)acetamide
CID 126204931
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-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide (CID 100797750) is N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide is CCc1cc(Br)cc(CC)c1NC(=O)CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?
The InChIKey is RPQKTVVBGVAZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClFN2O3S/c1-3-17-13-20(26)14-18(4-2)25(17)29-24(31)16-30(15-19-7-5-6-8-23(19)28)34(32,33)22-11-9-21(27)10-12-22/h5-14H,3-4,15-16H2,1-2H3,(H,29,31).
What are the key properties of N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide?
N-(4-bromo-2,6-diethylphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide has a molecular weight of 567.91 g/mol, XLogP of 6.20, 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-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide is sourced from PubChem (CID 100797750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).