N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide

C19H22FNO2S — CID 1479728

IUPACN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC(C)(C)SCc2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO2S/c1-19(2,24-12-14-7-9-16(20)10-8-14)13-21-18(22)15-5-4-6-17(11-15)23-3/h4-11H,12-13H2,1-3H3,(H,21,22)
InChIKeyMYILYJNQYVXWMD-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.28
Rot. Bonds7

About N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide

N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide (PubChem CID 1479728) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide
PubChem CID1479728
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC NameN-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NCC(C)(C)SCc2ccc(F)cc2)c1
InChIInChI=1S/C19H22FNO2S/c1-19(2,24-12-14-7-9-16(20)10-8-14)13-21-18(22)15-5-4-6-17(11-15)23-3/h4-11H,12-13H2,1-3H3,(H,21,22)
InChIKeyMYILYJNQYVXWMD-UHFFFAOYSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide?
The IUPAC name of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide (CID 1479728) is N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide is COc1cccc(C(=O)NCC(C)(C)SCc2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide?
The InChIKey is MYILYJNQYVXWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-19(2,24-12-14-7-9-16(20)10-8-14)13-21-18(22)15-5-4-6-17(11-15)23-3/h4-11H,12-13H2,1-3H3,(H,21,22).
What are the key properties of N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide?
N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide has a molecular weight of 347.46 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methylsulfanyl]-2-methylpropyl]-3-methoxybenzamide is sourced from PubChem (CID 1479728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).