3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide

C15H15FN2O2S — CID 79836686

IUPAC3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
SMILESCOc1cc(N)ccc1SCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C15H15FN2O2S/c1-20-13-7-11(17)3-5-14(13)21-8-10-6-9(15(18)19)2-4-12(10)16/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyZISPBABCWGKOPN-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.81
Rot. Bonds5

About 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide

3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide (PubChem CID 79836686) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
PubChem CID79836686
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Name3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide
SMILESCOc1cc(N)ccc1SCc1cc(C(N)=O)ccc1F
InChIInChI=1S/C15H15FN2O2S/c1-20-13-7-11(17)3-5-14(13)21-8-10-6-9(15(18)19)2-4-12(10)16/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyZISPBABCWGKOPN-UHFFFAOYSA-N
XLogP2.81
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
2-[2-[(4-amino-2-methoxyphenyl)sulfanylmethyl]phenyl]acetic acid
CID 115461036
4-[(2-chloro-3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 112652436
4-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80729994
3-(4-amino-2-methoxyphenyl)sulfanyl-2-methylpropanamide
CID 79829901
4-[(2-bromophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822264
3-methoxy-4-[[2-(trifluoromethyl)phenyl]methylsulfanyl]aniline
CID 79836671
4-[(3-fluorophenyl)methylsulfanyl]-3-methoxyaniline
CID 79822256
methyl 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]benzoate
CID 79827002
3-(4-aminobutan-2-ylsulfanylmethyl)-4-fluorobenzamide
CID 66230954
4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
CID 61358680

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide?
The IUPAC name of 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide (CID 79836686) is 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide?
The canonical SMILES for 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide is COc1cc(N)ccc1SCc1cc(C(N)=O)ccc1F.
What is the InChIKey of 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide?
The InChIKey is ZISPBABCWGKOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-20-13-7-11(17)3-5-14(13)21-8-10-6-9(15(18)19)2-4-12(10)16/h2-7H,8,17H2,1H3,(H2,18,19).
What are the key properties of 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide?
3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide has a molecular weight of 306.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methoxyphenyl)sulfanylmethyl]-4-fluorobenzamide is sourced from PubChem (CID 79836686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).