4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide

C13H14BrNOS — CID 106212646

IUPAC4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrNOS/c1-2-3-4-5-8-15-13(16)11-7-6-10(14)9-12(11)17/h1,6-7,9,17H,3-5,8H2,(H,15,16)
InChIKeyZUIDUDRIAGNKCU-UHFFFAOYSA-N
MW312.23 g/mol
LogP3.27
Rot. Bonds5

About 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide

4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide (PubChem CID 106212646) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
PubChem CID106212646
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide
SMILESC#CCCCCNC(=O)c1ccc(Br)cc1S
InChIInChI=1S/C13H14BrNOS/c1-2-3-4-5-8-15-13(16)11-7-6-10(14)9-12(11)17/h1,6-7,9,17H,3-5,8H2,(H,15,16)
InChIKeyZUIDUDRIAGNKCU-UHFFFAOYSA-N
XLogP3.27
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 53.27
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-hex-5-ynylthiophene-3-carboxamide
CID 103757999
4-bromo-N-[3-(cyclopropylamino)propyl]-2-sulfanylbenzamide
CID 107024007
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
2-[(4-bromo-2-sulfanylbenzoyl)amino]ethyl carbamate
CID 107034137
2-(3-bromophenyl)-N-hex-5-ynylacetamide
CID 103757951
4-bromo-N-[2-(diethylamino)ethyl]-2-sulfanylbenzamide
CID 107019687
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
2-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103755606
4-bromo-N-[3-(2-methylpiperidin-1-yl)propyl]-2-sulfanylbenzamide
CID 107020528
N-hex-5-ynyl-2-iodobenzamide
CID 103758134

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide (CID 106212646) is 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide is C#CCCCCNC(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide?
The InChIKey is ZUIDUDRIAGNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-2-3-4-5-8-15-13(16)11-7-6-10(14)9-12(11)17/h1,6-7,9,17H,3-5,8H2,(H,15,16).
What are the key properties of 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide?
4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide has a molecular weight of 312.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-hex-5-ynyl-2-sulfanylbenzamide is sourced from PubChem (CID 106212646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).