N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide

C10H11BrN2O2S — CID 107023003

IUPACN-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
SMILESNC(=O)CCNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C10H11BrN2O2S/c11-8-2-1-6(16)5-7(8)10(15)13-4-3-9(12)14/h1-2,5,16H,3-4H2,(H2,12,14)(H,13,15)
InChIKeyAZIVVSXCFZTGJI-UHFFFAOYSA-N
MW303.18 g/mol
LogP1.34
Rot. Bonds4

About N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide

N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide (PubChem CID 107023003) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
PubChem CID107023003
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC NameN-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
SMILESNC(=O)CCNC(=O)c1cc(S)ccc1Br
InChIInChI=1S/C10H11BrN2O2S/c11-8-2-1-6(16)5-7(8)10(15)13-4-3-9(12)14/h1-2,5,16H,3-4H2,(H2,12,14)(H,13,15)
InChIKeyAZIVVSXCFZTGJI-UHFFFAOYSA-N
XLogP1.34
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.34
H-Bond Donors ≤ 53
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-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
CID 107027224
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
CID 107036030
N-(3-amino-3-oxopropyl)-3-bromo-2-fluorobenzamide
CID 106548051
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-5-sulfanylbenzamide
CID 114143208
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-amino-3-oxopropyl)-5-bromo-2-fluorobenzamide
CID 43553754
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-bromo-N-[(4-methoxyphenyl)methyl]-5-sulfanylbenzamide
CID 107020380
2-bromo-N-(1,2,4-oxadiazol-3-ylmethyl)-5-sulfanylbenzamide
CID 106410082
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide (CID 107023003) is N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide is NC(=O)CCNC(=O)c1cc(S)ccc1Br.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide?
The InChIKey is AZIVVSXCFZTGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-8-2-1-6(16)5-7(8)10(15)13-4-3-9(12)14/h1-2,5,16H,3-4H2,(H2,12,14)(H,13,15).
What are the key properties of N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide?
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide has a molecular weight of 303.18 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide is sourced from PubChem (CID 107023003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).