N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide

C23H23FN2OS — CID 25141372

IUPACN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN2OS/c1-16-8-13-22(28-21-7-5-4-6-18(21)15-26(2)3)20(14-16)25-23(27)17-9-11-19(24)12-10-17/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyUWKDYASULVDCRI-UHFFFAOYSA-N
MW394.52 g/mol
LogP5.60
Rot. Bonds6

About N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide

N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide (PubChem CID 25141372) has the molecular formula C23H23FN2OS and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide
PubChem CID25141372
Molecular FormulaC23H23FN2OS
Molecular Weight394.52 g/mol
Exact Mass394.15
IUPAC NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C23H23FN2OS/c1-16-8-13-22(28-21-7-5-4-6-18(21)15-26(2)3)20(14-16)25-23(27)17-9-11-19(24)12-10-17/h4-14H,15H2,1-3H3,(H,25,27)
InChIKeyUWKDYASULVDCRI-UHFFFAOYSA-N
XLogP5.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide (CID 25141372) is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide is Cc1ccc(Sc2ccccc2CN(C)C)c(NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide?
The InChIKey is UWKDYASULVDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2OS/c1-16-8-13-22(28-21-7-5-4-6-18(21)15-26(2)3)20(14-16)25-23(27)17-9-11-19(24)12-10-17/h4-14H,15H2,1-3H3,(H,25,27).
What are the key properties of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide?
N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide has a molecular weight of 394.52 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 25141372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).