2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide

C12H15BrN2O2S — CID 107027224

IUPAC2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
SMILESCN(C)C(=O)CCNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-15(2)11(16)5-6-14-12(17)9-7-8(18)3-4-10(9)13/h3-4,7,18H,5-6H2,1-2H3,(H,14,17)
InChIKeyCCQMHBKHXFDRQJ-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.95
Rot. Bonds4

About 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide

2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide (PubChem CID 107027224) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
PubChem CID107027224
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
SMILESCN(C)C(=O)CCNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C12H15BrN2O2S/c1-15(2)11(16)5-6-14-12(17)9-7-8(18)3-4-10(9)13/h3-4,7,18H,5-6H2,1-2H3,(H,14,17)
InChIKeyCCQMHBKHXFDRQJ-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.95
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

N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
CID 106173273
2-bromo-N-(3-hydroxy-4-methoxybutyl)-5-sulfanylbenzamide
CID 114163862
N-[3-(dimethylamino)propyl]-2-methyl-5-sulfanylbenzamide
CID 107021313
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 119583493
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
N-[3-(dimethylamino)-3-oxopropyl]-4-fluoro-2-methylbenzamide
CID 112702497
2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
CID 107020380
3-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl-ethylamino]propanoic acid
CID 119191093
2-bromo-N-(3-bromo-4-methylphenyl)-5-sulfanylbenzamide
CID 107029742

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide (CID 107027224) is 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide is CN(C)C(=O)CCNC(=O)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide?
The InChIKey is CCQMHBKHXFDRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-15(2)11(16)5-6-14-12(17)9-7-8(18)3-4-10(9)13/h3-4,7,18H,5-6H2,1-2H3,(H,14,17).
What are the key properties of 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide?
2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide has a molecular weight of 331.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide is sourced from PubChem (CID 107027224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).