3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide

C24H21F2N3O3S — CID 55947223

IUPAC3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H21F2N3O3S/c25-18-7-9-20(10-8-18)28-23(31)15-33-14-22(30)27-13-16-3-1-6-21(11-16)29-24(32)17-4-2-5-19(26)12-17/h1-12H,13-15H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyDPSBJHCJDOCFTA-UHFFFAOYSA-N
MW469.51 g/mol
LogP4.21
Rot. Bonds9

About 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide (PubChem CID 55947223) has the molecular formula C24H21F2N3O3S and a molecular weight of 469.51 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
PubChem CID55947223
Molecular FormulaC24H21F2N3O3S
Molecular Weight469.51 g/mol
Exact Mass469.13
IUPAC Name3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide
SMILESO=C(CSCC(=O)Nc1ccc(F)cc1)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H21F2N3O3S/c25-18-7-9-20(10-8-18)28-23(31)15-33-14-22(30)27-13-16-3-1-6-21(11-16)29-24(32)17-4-2-5-19(26)12-17/h1-12H,13-15H2,(H,27,30)(H,28,31)(H,29,32)
InChIKeyDPSBJHCJDOCFTA-UHFFFAOYSA-N
XLogP4.21
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
3-fluoro-N-[3-[(3-pyridin-3-ylpropanoylamino)methyl]phenyl]benzamide
CID 47063746
N-benzyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]acetamide
CID 38639105
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
4-fluoro-N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]phenyl]benzamide
CID 55893772
1-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]indole-3-carboxamide
CID 154858606
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735
3-fluoro-N-[3-[[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]methyl]phenyl]benzamide
CID 55893293
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide (CID 55947223) is 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide is O=C(CSCC(=O)Nc1ccc(F)cc1)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide?
The InChIKey is DPSBJHCJDOCFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O3S/c25-18-7-9-20(10-8-18)28-23(31)15-33-14-22(30)27-13-16-3-1-6-21(11-16)29-24(32)17-4-2-5-19(26)12-17/h1-12H,13-15H2,(H,27,30)(H,28,31)(H,29,32).
What are the key properties of 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide has a molecular weight of 469.51 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 55947223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).