N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide

C22H20ClFN2OS — CID 44580186

IUPACN-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCN(C)Cc1ccccc1Sc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2OS/c1-26(2)14-16-5-3-4-6-20(16)28-21-12-9-17(23)13-19(21)25-22(27)15-7-10-18(24)11-8-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyWTYXDWNXFMLYJZ-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.94
Rot. Bonds6

About N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide

N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 44580186) has the molecular formula C22H20ClFN2OS and a molecular weight of 414.93 g/mol. Its IUPAC name is N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID44580186
Molecular FormulaC22H20ClFN2OS
Molecular Weight414.93 g/mol
Exact Mass414.10
IUPAC NameN-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCN(C)Cc1ccccc1Sc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20ClFN2OS/c1-26(2)14-16-5-3-4-6-20(16)28-21-12-9-17(23)13-19(21)25-22(27)15-7-10-18(24)11-8-15/h3-13H,14H2,1-2H3,(H,25,27)
InChIKeyWTYXDWNXFMLYJZ-UHFFFAOYSA-N
XLogP5.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide (CID 44580186) is N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide is CN(C)Cc1ccccc1Sc1ccc(Cl)cc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is WTYXDWNXFMLYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2OS/c1-26(2)14-16-5-3-4-6-20(16)28-21-12-9-17(23)13-19(21)25-22(27)15-7-10-18(24)11-8-15/h3-13H,14H2,1-2H3,(H,25,27).
What are the key properties of N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 414.93 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 44580186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).