N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide

C21H17FN2O2S — CID 19629489

IUPACN-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN2O2S/c22-19-9-5-4-8-18(19)21(26)24-16-10-12-17(13-11-16)27-14-20(25)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)(H,24,26)
InChIKeyROVSKXWQNIYNHK-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.81
Rot. Bonds6

About N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide

N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide (PubChem CID 19629489) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide
PubChem CID19629489
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC NameN-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccccc1
InChIInChI=1S/C21H17FN2O2S/c22-19-9-5-4-8-18(19)21(26)24-16-10-12-17(13-11-16)27-14-20(25)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)(H,24,26)
InChIKeyROVSKXWQNIYNHK-UHFFFAOYSA-N
XLogP4.81
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide (CID 19629489) is N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccccc1.
What is the InChIKey of N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is ROVSKXWQNIYNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-19-9-5-4-8-18(19)21(26)24-16-10-12-17(13-11-16)27-14-20(25)23-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)(H,24,26).
What are the key properties of N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide?
N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 380.44 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-anilino-2-oxoethyl)sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 19629489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).