4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide

C15H14BrNO2S — CID 107025832

IUPAC4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide
SMILESCCOc1cccc(NC(=O)c2ccc(Br)cc2S)c1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-12-5-3-4-11(9-12)17-15(18)13-7-6-10(16)8-14(13)20/h3-9,20H,2H2,1H3,(H,17,18)
InChIKeyLOUGGBMTVBCBHG-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.39
Rot. Bonds4

About 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide

4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide (PubChem CID 107025832) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide
PubChem CID107025832
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide
SMILESCCOc1cccc(NC(=O)c2ccc(Br)cc2S)c1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-12-5-3-4-11(9-12)17-15(18)13-7-6-10(16)8-14(13)20/h3-9,20H,2H2,1H3,(H,17,18)
InChIKeyLOUGGBMTVBCBHG-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-ethoxyphenyl)-2-sulfanylbenzamide
CID 107019834
N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide
CID 107025835
2-[3-[(5-bromo-2-ethoxybenzoyl)amino]phenoxy]acetate
CID 9323999
5-bromo-N-(3-ethoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 17098212
2-bromo-N-(3-ethoxyphenyl)-5-iodobenzamide
CID 103989258
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
5-bromo-2-ethoxy-N-(3-hexoxyphenyl)benzamide
CID 17094854
4-chloro-N-(3-ethoxyphenyl)-2-fluorobenzamide
CID 47311708
5-bromo-N-(3-ethoxyphenyl)pyridine-3-carboxamide
CID 61061483
N-(3-ethoxyphenyl)-2-iodo-4-methylbenzamide
CID 100526929
4-bromo-N-(4-ethylphenyl)-2-sulfanylbenzamide
CID 107021257
N-(3-ethoxyphenyl)-2-hydrazinylbenzamide
CID 62247314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide (CID 107025832) is 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide is CCOc1cccc(NC(=O)c2ccc(Br)cc2S)c1.
What is the InChIKey of 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide?
The InChIKey is LOUGGBMTVBCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-2-19-12-5-3-4-11(9-12)17-15(18)13-7-6-10(16)8-14(13)20/h3-9,20H,2H2,1H3,(H,17,18).
What are the key properties of 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide?
4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide has a molecular weight of 352.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethoxyphenyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107025832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).