4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide

C14H11BrFNOS — CID 107022076

IUPAC4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
SMILESO=C(NCc1cccc(F)c1)c1ccc(Br)cc1S
InChIInChI=1S/C14H11BrFNOS/c15-10-4-5-12(13(19)7-10)14(18)17-8-9-2-1-3-11(16)6-9/h1-7,19H,8H2,(H,17,18)
InChIKeyVFDSQQXVZOGFJI-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.81
Rot. Bonds3

About 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide

4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide (PubChem CID 107022076) has the molecular formula C14H11BrFNOS and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
PubChem CID107022076
Molecular FormulaC14H11BrFNOS
Molecular Weight340.22 g/mol
Exact Mass338.97
IUPAC Name4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
SMILESO=C(NCc1cccc(F)c1)c1ccc(Br)cc1S
InChIInChI=1S/C14H11BrFNOS/c15-10-4-5-12(13(19)7-10)14(18)17-8-9-2-1-3-11(16)6-9/h1-7,19H,8H2,(H,17,18)
InChIKeyVFDSQQXVZOGFJI-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(3-fluorophenyl)methyl]-2-hydroxybenzamide
CID 47436066
4-bromo-2-sulfanyl-N-(thiophen-3-ylmethyl)benzamide
CID 107029559
2,4-dibromo-N-[(3-bromophenyl)methyl]benzamide
CID 107939159
1-[(4-bromophenyl)methyl]-3-[(3-fluorophenyl)methyl]urea
CID 108898606
N-[(3-fluorophenyl)methyl]-4-sulfanylbenzamide
CID 107022080
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
2,4-dichloro-N-[(3-fluorophenyl)methyl]benzamide
CID 127502749
3-[[(4-bromo-2-fluorobenzoyl)amino]methyl]benzoic acid
CID 60894951
N-[(3-fluorophenyl)methyl]-2-iodobenzamide
CID 46447840
5-bromo-2-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292159
2-bromo-4-fluoro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292077
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-sulfanylbenzamide
CID 107025551

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide (CID 107022076) is 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide is O=C(NCc1cccc(F)c1)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide?
The InChIKey is VFDSQQXVZOGFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNOS/c15-10-4-5-12(13(19)7-10)14(18)17-8-9-2-1-3-11(16)6-9/h1-7,19H,8H2,(H,17,18).
What are the key properties of 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide?
4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide has a molecular weight of 340.22 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide is sourced from PubChem (CID 107022076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).