N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

C26H28ClNO2S — CID 133201946

IUPACN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H28ClNO2S/c1-17(2)22-14-9-18(3)15-24(22)30-19(4)26(29)28-23-7-5-6-8-25(23)31-16-20-10-12-21(27)13-11-20/h5-15,17,19H,16H2,1-4H3,(H,28,29)
InChIKeyVIBREVKZDMNISY-UHFFFAOYSA-N
MW454.04 g/mol
LogP7.47
Rot. Bonds8

About N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide

N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (PubChem CID 133201946) has the molecular formula C26H28ClNO2S and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
PubChem CID133201946
Molecular FormulaC26H28ClNO2S
Molecular Weight454.04 g/mol
Exact Mass453.15
IUPAC NameN-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H28ClNO2S/c1-17(2)22-14-9-18(3)15-24(22)30-19(4)26(29)28-23-7-5-6-8-25(23)31-16-20-10-12-21(27)13-11-20/h5-15,17,19H,16H2,1-4H3,(H,28,29)
InChIKeyVIBREVKZDMNISY-UHFFFAOYSA-N
XLogP7.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133235431
N-(2-ethoxyphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 134012633
2-(5-methyl-2-propan-2-ylphenoxy)-N-(2-phenylphenyl)propanamide
CID 133162179
N-(2,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219467
(2R)-N-(2-benzoylphenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100679238
N-(2-methyl-1-phenylpropan-2-yl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133202200
methyl 2-hydroxy-3-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
CID 56576066
N-(3,4-difluorophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 133219312
2-(5-methyl-2-propan-2-ylphenoxy)-N-[3-(4-propan-2-ylphenyl)propyl]propanamide
CID 133202318
(2R)-N-(2-methyl-3-nitrophenyl)-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 100746908
N-[2-(4-chlorophenyl)sulfanylphenyl]-5-[(5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
CID 19456610
N-[2-(4-chlorobenzoyl)-1-benzofuran-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3324905

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The IUPAC name of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide (CID 133201946) is N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The canonical SMILES for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
The InChIKey is VIBREVKZDMNISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2S/c1-17(2)22-14-9-18(3)15-24(22)30-19(4)26(29)28-23-7-5-6-8-25(23)31-16-20-10-12-21(27)13-11-20/h5-15,17,19H,16H2,1-4H3,(H,28,29).
What are the key properties of N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide?
N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide has a molecular weight of 454.04 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-chlorophenyl)methylsulfanyl]phenyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 133201946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).