4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide

C26H27BrClNO4S — CID 19219662

IUPAC4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide
SMILESCCc1ccc(OCCCC(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C26H27BrClNO4S/c1-4-20-9-14-25(23(27)17-20)33-15-5-6-26(30)29(24-16-18(2)7-8-19(24)3)34(31,32)22-12-10-21(28)11-13-22/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyMELJHHDKEQEMRG-UHFFFAOYSA-N
MW564.93 g/mol
LogP6.86
Rot. Bonds9

About 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide

4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide (PubChem CID 19219662) has the molecular formula C26H27BrClNO4S and a molecular weight of 564.93 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide
PubChem CID19219662
Molecular FormulaC26H27BrClNO4S
Molecular Weight564.93 g/mol
Exact Mass563.05
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide
SMILESCCc1ccc(OCCCC(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C26H27BrClNO4S/c1-4-20-9-14-25(23(27)17-20)33-15-5-6-26(30)29(24-16-18(2)7-8-19(24)3)34(31,32)22-12-10-21(28)11-13-22/h7-14,16-17H,4-6,15H2,1-3H3
InChIKeyMELJHHDKEQEMRG-UHFFFAOYSA-N
XLogP6.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.93
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)sulfonyl-4-(2,4-dichlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 19218656
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)pentanamide
CID 19210421
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-phenoxybutanamide
CID 19218621
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218729
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-2-(4-ethylphenoxy)acetamide
CID 19212848
2-(4-bromophenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)acetamide
CID 19212751
N-(benzenesulfonyl)-4-(2,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19218970
2-(2-tert-butyl-4-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)acetamide
CID 19217731
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-(4-ethylphenoxy)butanamide
CID 19218865
4-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218645
4-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218975
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-4-methylbenzamide
CID 19210994

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide (CID 19219662) is 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide is CCc1ccc(OCCCC(=O)N(c2cc(C)ccc2C)S(=O)(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide?
The InChIKey is MELJHHDKEQEMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClNO4S/c1-4-20-9-14-25(23(27)17-20)33-15-5-6-26(30)29(24-16-18(2)7-8-19(24)3)34(31,32)22-12-10-21(28)11-13-22/h7-14,16-17H,4-6,15H2,1-3H3.
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide?
4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide has a molecular weight of 564.93 g/mol, XLogP of 6.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)butanamide is sourced from PubChem (CID 19219662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).