2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide

C26H28ClNO5S — CID 19217802

IUPAC2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc(N(C(=O)COc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H28ClNO5S/c1-18-6-13-22(14-7-18)34(30,31)28(20-10-15-24(32-5)23(27)16-20)25(29)17-33-21-11-8-19(9-12-21)26(2,3)4/h6-16H,17H2,1-5H3
InChIKeyUBICRMQHESIXPO-UHFFFAOYSA-N
MW502.03 g/mol
LogP5.76
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide

2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide (PubChem CID 19217802) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
PubChem CID19217802
Molecular FormulaC26H28ClNO5S
Molecular Weight502.03 g/mol
Exact Mass501.14
IUPAC Name2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
SMILESCOc1ccc(N(C(=O)COc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C26H28ClNO5S/c1-18-6-13-22(14-7-18)34(30,31)28(20-10-15-24(32-5)23(27)16-20)25(29)17-33-21-11-8-19(9-12-21)26(2,3)4/h6-16H,17H2,1-5H3
InChIKeyUBICRMQHESIXPO-UHFFFAOYSA-N
XLogP5.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)-2-(3-methoxyphenoxy)acetamide
CID 19220173
2-(2-tert-butyl-4-methylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217723
N-(4-ethoxyphenyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19212681
N-(3-chloro-4-methoxyphenyl)-2-(4-chlorophenyl)sulfanyl-N-(4-methylphenyl)sulfonylacetamide
CID 19220373
N-(4-ethoxyphenyl)-2-(3-methoxyphenoxy)-N-(4-methylphenyl)sulfonylacetamide
CID 19220163
N-(benzenesulfonyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 19212675
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenoxyacetamide
CID 19212618
2-(2-methoxyphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 1283700
N-(4-chlorophenyl)sulfonyl-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 19218128
4-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218645
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19219911
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylacetamide
CID 19218121

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide (CID 19217802) is 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide is COc1ccc(N(C(=O)COc2ccc(C(C)(C)C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
The InChIKey is UBICRMQHESIXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-18-6-13-22(14-7-18)34(30,31)28(20-10-15-24(32-5)23(27)16-20)25(29)17-33-21-11-8-19(9-12-21)26(2,3)4/h6-16H,17H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide?
2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide has a molecular weight of 502.03 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)sulfonylacetamide is sourced from PubChem (CID 19217802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).