2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide

C13H16BrNOS — CID 107036030

IUPAC2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
SMILESO=C(NCCCC1CC1)c1cc(S)ccc1Br
InChIInChI=1S/C13H16BrNOS/c14-12-6-5-10(17)8-11(12)13(16)15-7-1-2-9-3-4-9/h5-6,8-9,17H,1-4,7H2,(H,15,16)
InChIKeyGROZHFVKEAUYEC-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.66
Rot. Bonds5

About 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide

2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide (PubChem CID 107036030) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
PubChem CID107036030
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC Name2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide
SMILESO=C(NCCCC1CC1)c1cc(S)ccc1Br
InChIInChI=1S/C13H16BrNOS/c14-12-6-5-10(17)8-11(12)13(16)15-7-1-2-9-3-4-9/h5-6,8-9,17H,1-4,7H2,(H,15,16)
InChIKeyGROZHFVKEAUYEC-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-N-(4-ethylcyclohexyl)-5-sulfanylbenzamide
CID 107025059
N-(3-amino-3-oxopropyl)-2-bromo-5-sulfanylbenzamide
CID 107023003
2,5-dibromo-N-[2-(4-methylcyclohexyl)ethyl]benzamide
CID 114372404
2-bromo-N-[3-(dimethylamino)-3-oxopropyl]-5-sulfanylbenzamide
CID 107027224
2-bromo-N-[2-(cyclopenten-1-yl)ethyl]-5-sulfanylbenzamide
CID 106173273
2-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)-5-sulfanylbenzamide
CID 107034736
2-bromo-N-[(1-methylpiperidin-2-yl)methyl]-5-sulfanylbenzamide
CID 107027005
2-bromo-5-sulfanyl-N-(thian-2-ylmethyl)benzamide
CID 107032840
5-amino-2-bromo-N-[3-(cyclopropylmethoxy)propyl]benzamide
CID 115297054
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
5-bromo-N-(3-cyclopropylpropyl)furan-2-carboxamide
CID 115635897

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide?
The IUPAC name of 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide (CID 107036030) is 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide?
The canonical SMILES for 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide is O=C(NCCCC1CC1)c1cc(S)ccc1Br.
What is the InChIKey of 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide?
The InChIKey is GROZHFVKEAUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c14-12-6-5-10(17)8-11(12)13(16)15-7-1-2-9-3-4-9/h5-6,8-9,17H,1-4,7H2,(H,15,16).
What are the key properties of 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide?
2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide has a molecular weight of 314.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(3-cyclopropylpropyl)-5-sulfanylbenzamide is sourced from PubChem (CID 107036030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).