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

C22H21FN2OS — CID 44580185

IUPACN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCN(C)Cc1ccccc1Sc1ccccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2OS/c1-25(2)15-17-7-3-5-9-20(17)27-21-10-6-4-8-19(21)24-22(26)16-11-13-18(23)14-12-16/h3-14H,15H2,1-2H3,(H,24,26)
InChIKeyBWGDDMCKTOEDDM-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.29
Rot. Bonds6

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

N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 44580185) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID44580185
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC NameN-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCN(C)Cc1ccccc1Sc1ccccc1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C22H21FN2OS/c1-25(2)15-17-7-3-5-9-20(17)27-21-10-6-4-8-19(21)24-22(26)16-11-13-18(23)14-12-16/h3-14H,15H2,1-2H3,(H,24,26)
InChIKeyBWGDDMCKTOEDDM-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.29
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]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide (CID 44580185) is N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide is CN(C)Cc1ccccc1Sc1ccccc1NC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is BWGDDMCKTOEDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2OS/c1-25(2)15-17-7-3-5-9-20(17)27-21-10-6-4-8-19(21)24-22(26)16-11-13-18(23)14-12-16/h3-14H,15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide?
N-[2-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 380.49 g/mol, XLogP of 5.29, 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]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 44580185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).