2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide

C26H27BrClNO4S — CID 19218443

IUPAC2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
SMILESCCCCc1ccc(N(C(=O)COc2c(C)cc(Br)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27BrClNO4S/c1-4-5-6-20-7-11-23(12-8-20)29(34(31,32)24-13-9-22(28)10-14-24)25(30)17-33-26-18(2)15-21(27)16-19(26)3/h7-16H,4-6,17H2,1-3H3
InChIKeyXSZFUQUORZTRKB-UHFFFAOYSA-N
MW564.93 g/mol
LogP6.86
Rot. Bonds9

About 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide

2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide (PubChem CID 19218443) has the molecular formula C26H27BrClNO4S and a molecular weight of 564.93 g/mol. Its IUPAC name is 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
PubChem CID19218443
Molecular FormulaC26H27BrClNO4S
Molecular Weight564.93 g/mol
Exact Mass563.05
IUPAC Name2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
SMILESCCCCc1ccc(N(C(=O)COc2c(C)cc(Br)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H27BrClNO4S/c1-4-5-6-20-7-11-23(12-8-20)29(34(31,32)24-13-9-22(28)10-14-24)25(30)17-33-26-18(2)15-21(27)16-19(26)3/h7-16H,4-6,17H2,1-3H3
InChIKeyXSZFUQUORZTRKB-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

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Related Compounds

N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218406
2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19219771
2-(2-tert-butylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
CID 19217762
2-(2-bromophenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19218232
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(4-propylphenoxy)acetamide
CID 19212877
N-(benzenesulfonyl)-2-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19218435
N-(benzenesulfonyl)-N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 19217557
2-(2-bromo-4-propylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19219952
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19212810
2-(4-bromo-3-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217990
N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonyl-4-methyl-3-nitrobenzamide
CID 19211347
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide?
The IUPAC name of 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide (CID 19218443) is 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide.
What is the SMILES notation for 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide?
The canonical SMILES for 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide is CCCCc1ccc(N(C(=O)COc2c(C)cc(Br)cc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide?
The InChIKey is XSZFUQUORZTRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClNO4S/c1-4-5-6-20-7-11-23(12-8-20)29(34(31,32)24-13-9-22(28)10-14-24)25(30)17-33-26-18(2)15-21(27)16-19(26)3/h7-16H,4-6,17H2,1-3H3.
What are the key properties of 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide?
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide 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 2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide is sourced from PubChem (CID 19218443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).