2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide

C27H30BrNO4S — CID 19219771

IUPAC2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCCCCc1ccc(N(C(=O)COc2ccc(Br)cc2CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30BrNO4S/c1-4-6-7-21-10-13-24(14-11-21)29(34(31,32)25-15-8-20(3)9-16-25)27(30)19-33-26-17-12-23(28)18-22(26)5-2/h8-18H,4-7,19H2,1-3H3
InChIKeyXCQFJMBTAZKNIW-UHFFFAOYSA-N
MW544.51 g/mol
LogP6.46
Rot. Bonds10

About 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide

2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 19219771) has the molecular formula C27H30BrNO4S and a molecular weight of 544.51 g/mol. Its IUPAC name is 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID19219771
Molecular FormulaC27H30BrNO4S
Molecular Weight544.51 g/mol
Exact Mass543.11
IUPAC Name2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCCCCc1ccc(N(C(=O)COc2ccc(Br)cc2CC)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H30BrNO4S/c1-4-6-7-21-10-13-24(14-11-21)29(34(31,32)25-15-8-20(3)9-16-25)27(30)19-33-26-17-12-23(28)18-22(26)5-2/h8-18H,4-7,19H2,1-3H3
InChIKeyXCQFJMBTAZKNIW-UHFFFAOYSA-N
XLogP6.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.51
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19218232
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19212810
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(4-propylphenoxy)acetamide
CID 19212877
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218406
2-(4-bromo-2,6-dimethylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
CID 19218443
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(benzenesulfonyl)-2-(4-bromo-2-ethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19219764
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19218121
N-(benzenesulfonyl)-2-(2-bromo-4-propylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19219946
N-(benzenesulfonyl)-N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 19217557
2-(2-tert-butylphenoxy)-N-(4-butylphenyl)-N-(4-chlorophenyl)sulfonylacetamide
CID 19217762
N-(benzenesulfonyl)-2-(2-bromo-4-ethylphenoxy)-N-(4-ethylphenyl)acetamide
CID 19219981

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide (CID 19219771) is 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide is CCCCc1ccc(N(C(=O)COc2ccc(Br)cc2CC)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is XCQFJMBTAZKNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrNO4S/c1-4-6-7-21-10-13-24(14-11-21)29(34(31,32)25-15-8-20(3)9-16-25)27(30)19-33-26-17-12-23(28)18-22(26)5-2/h8-18H,4-7,19H2,1-3H3.
What are the key properties of 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide?
2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 544.51 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-ethylphenoxy)-N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 19219771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).