2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C26H29ClN2O4S — CID 30130967

IUPAC2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-18(2)23-10-7-8-19(3)26(23)28-25(30)17-33-22-14-12-21(13-15-22)29(34(4,31)32)16-20-9-5-6-11-24(20)27/h5-15,18H,16-17H2,1-4H3,(H,28,30)
InChIKeyRXYOBBJQXPPJHE-UHFFFAOYSA-N
MW501.05 g/mol
LogP5.76
Rot. Bonds9

About 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 30130967) has the molecular formula C26H29ClN2O4S and a molecular weight of 501.05 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID30130967
Molecular FormulaC26H29ClN2O4S
Molecular Weight501.05 g/mol
Exact Mass500.15
IUPAC Name2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1
InChIInChI=1S/C26H29ClN2O4S/c1-18(2)23-10-7-8-19(3)26(23)28-25(30)17-33-22-14-12-21(13-15-22)29(34(4,31)32)16-20-9-5-6-11-24(20)27/h5-15,18H,16-17H2,1-4H3,(H,28,30)
InChIKeyRXYOBBJQXPPJHE-UHFFFAOYSA-N
XLogP5.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.05
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 30130962
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-propan-2-ylacetamide
CID 30130619
N-(2-chlorophenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130762
N-(3-acetylphenyl)-2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 30130872
ethyl 4-[[2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]acetyl]amino]benzoate
CID 30130866
N-(2-methyl-6-propan-2-ylphenyl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 30270265
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methoxyethyl)acetamide
CID 30130659
2-(2-chlorophenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 727454
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-phenylphenoxy)acetamide
CID 7790431
2-(4-methoxyphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 7688543
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-cycloheptylacetamide
CID 30130647
methyl 4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethoxy]benzoate
CID 7667630

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 30130967) is 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is RXYOBBJQXPPJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-18(2)23-10-7-8-19(3)26(23)28-25(30)17-33-22-14-12-21(13-15-22)29(34(4,31)32)16-20-9-5-6-11-24(20)27/h5-15,18H,16-17H2,1-4H3,(H,28,30).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 501.05 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenoxy]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 30130967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).