2-bromo-N-pent-4-ynylbenzenesulfonamide

C11H12BrNO2S — CID 103698102

IUPAC2-bromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2S/c1-2-3-6-9-13-16(14,15)11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9H2
InChIKeyZUIUQACDDWGXTA-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.14
Rot. Bonds5

About 2-bromo-N-pent-4-ynylbenzenesulfonamide

2-bromo-N-pent-4-ynylbenzenesulfonamide (PubChem CID 103698102) has the molecular formula C11H12BrNO2S and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-bromo-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-pent-4-ynylbenzenesulfonamide
PubChem CID103698102
Molecular FormulaC11H12BrNO2S
Molecular Weight302.19 g/mol
Exact Mass300.98
IUPAC Name2-bromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C11H12BrNO2S/c1-2-3-6-9-13-16(14,15)11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9H2
InChIKeyZUIUQACDDWGXTA-UHFFFAOYSA-N
XLogP2.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hex-5-ynyl-2-hydroxybenzenesulfonamide
CID 114159058
2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
2-cyano-N-pent-4-ynylpyridine-3-sulfonamide
CID 106546358
2-bromo-N-[3-(2-chloroethoxy)propyl]benzenesulfonamide
CID 114171204
4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
CID 106219913
2-bromo-N-[3-(2-methoxyethoxy)propyl]benzenesulfonamide
CID 47121896
2-bromo-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158915
2-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 102675926
2-bromo-N-[2-(diethylamino)ethyl]benzenesulfonamide
CID 8716607
N-but-3-ynylnaphthalene-1-sulfonamide
CID 115684178
2-bromo-N-[2-(ethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973933

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-pent-4-ynylbenzenesulfonamide (CID 103698102) is 2-bromo-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is ZUIUQACDDWGXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2S/c1-2-3-6-9-13-16(14,15)11-8-5-4-7-10(11)12/h1,4-5,7-8,13H,3,6,9H2.
What are the key properties of 2-bromo-N-pent-4-ynylbenzenesulfonamide?
2-bromo-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 302.19 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 103698102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).