2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide

C15H14BrNO2S — CID 107019829

IUPAC2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
SMILESCCOc1ccc(NC(=O)c2cc(S)ccc2Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-11-5-3-10(4-6-11)17-15(18)13-9-12(20)7-8-14(13)16/h3-9,20H,2H2,1H3,(H,17,18)
InChIKeyCZVVBMYAQCHSFX-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.39
Rot. Bonds4

About 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide

2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide (PubChem CID 107019829) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
PubChem CID107019829
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
SMILESCCOc1ccc(NC(=O)c2cc(S)ccc2Br)cc1
InChIInChI=1S/C15H14BrNO2S/c1-2-19-11-5-3-10(4-6-11)17-15(18)13-9-12(20)7-8-14(13)16/h3-9,20H,2H2,1H3,(H,17,18)
InChIKeyCZVVBMYAQCHSFX-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

2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
2-bromo-N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-methoxybenzamide
CID 112789539
4-bromo-N-(4-ethoxyphenyl)-2-sulfanylbenzamide
CID 107019834
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020368
2-bromo-N-naphthalen-2-yl-5-sulfanylbenzamide
CID 107027137
N-(3-ethoxyphenyl)-2-methyl-5-sulfanylbenzamide
CID 107025835
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
N'-(4-bromo-3-methylphenyl)-N-(4-ethoxyphenyl)oxamide
CID 108514525
N-(4-ethoxyphenyl)-2,4,5-trimethoxybenzamide
CID 912703
2-bromo-N-(3-ethoxyphenyl)-5-iodobenzamide
CID 103989258
2-bromo-N-[4-(cyanomethoxy)phenyl]-5-methoxybenzamide
CID 30873503

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide (CID 107019829) is 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide is CCOc1ccc(NC(=O)c2cc(S)ccc2Br)cc1.
What is the InChIKey of 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide?
The InChIKey is CZVVBMYAQCHSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-2-19-11-5-3-10(4-6-11)17-15(18)13-9-12(20)7-8-14(13)16/h3-9,20H,2H2,1H3,(H,17,18).
What are the key properties of 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide?
2-bromo-N-(4-ethoxyphenyl)-5-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 2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107019829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).