2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide

C20H22FN3O3S — CID 55787973

IUPAC2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-18(25)22-16-8-10-17(11-9-16)24-20(27)13(2)28-12-19(26)23-15-6-4-14(21)5-7-15/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyNJOYVZGOSFXKJK-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.87
Rot. Bonds8

About 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide

2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide (PubChem CID 55787973) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide.

Molecular Properties

Compound Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
PubChem CID55787973
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C20H22FN3O3S/c1-3-18(25)22-16-8-10-17(11-9-16)24-20(27)13(2)28-12-19(26)23-15-6-4-14(21)5-7-15/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyNJOYVZGOSFXKJK-UHFFFAOYSA-N
XLogP3.87
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide?
The IUPAC name of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide (CID 55787973) is 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide.
What is the SMILES notation for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide?
The canonical SMILES for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide is CCC(=O)Nc1ccc(NC(=O)C(C)SCC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide?
The InChIKey is NJOYVZGOSFXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-3-18(25)22-16-8-10-17(11-9-16)24-20(27)13(2)28-12-19(26)23-15-6-4-14(21)5-7-15/h4-11,13H,3,12H2,1-2H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide?
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide has a molecular weight of 403.48 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide is sourced from PubChem (CID 55787973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).