2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide

C15H14BrNO3S — CID 107020368

IUPAC2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(S)ccc2Br)cc1OC
InChIInChI=1S/C15H14BrNO3S/c1-19-13-6-3-9(7-14(13)20-2)17-15(18)11-8-10(21)4-5-12(11)16/h3-8,21H,1-2H3,(H,17,18)
InChIKeyMWSBHVLLLXAMKK-UHFFFAOYSA-N
MW368.25 g/mol
LogP4.01
Rot. Bonds4

About 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide

2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide (PubChem CID 107020368) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
PubChem CID107020368
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide
SMILESCOc1ccc(NC(=O)c2cc(S)ccc2Br)cc1OC
InChIInChI=1S/C15H14BrNO3S/c1-19-13-6-3-9(7-14(13)20-2)17-15(18)11-8-10(21)4-5-12(11)16/h3-8,21H,1-2H3,(H,17,18)
InChIKeyMWSBHVLLLXAMKK-UHFFFAOYSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-(3,4-dimethoxyphenyl)benzamide
CID 990540
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742
2-bromo-N-(2,5-dimethoxyphenyl)-5-sulfanylbenzamide
CID 107020427
2-bromo-N-(3,4-dicyanophenyl)-5-sulfanylbenzamide
CID 107794539
3-bromo-N-(3,4-dimethoxyphenyl)-2,5-dimethoxybenzamide
CID 17493489
2-bromo-N-naphthalen-2-yl-5-sulfanylbenzamide
CID 107027137
2-bromo-N-(4-ethoxyphenyl)-5-sulfanylbenzamide
CID 107019829
N-(3-chloro-4-methoxyphenyl)-2-methyl-5-sulfanylbenzamide
CID 107019946
N-(3-acetamido-4-methoxyphenyl)-2-bromo-5-methoxybenzamide
CID 33309581
N-(3,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 18105958
N-(4-bromo-3-methoxyphenyl)-5-chloro-2-hydroxybenzamide
CID 82867994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide (CID 107020368) is 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide is COc1ccc(NC(=O)c2cc(S)ccc2Br)cc1OC.
What is the InChIKey of 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide?
The InChIKey is MWSBHVLLLXAMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-19-13-6-3-9(7-14(13)20-2)17-15(18)11-8-10(21)4-5-12(11)16/h3-8,21H,1-2H3,(H,17,18).
What are the key properties of 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide?
2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide has a molecular weight of 368.25 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3,4-dimethoxyphenyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107020368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).