2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide

C12H15BrN2O2S — CID 114158353

IUPAC2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H15BrN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2
InChIKeyNFVOOUYSEDWQHP-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.11
Rot. Bonds6

About 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide

2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide (PubChem CID 114158353) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
PubChem CID114158353
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide
SMILESC#CCCCCNS(=O)(=O)c1cc(Br)ccc1N
InChIInChI=1S/C12H15BrN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2
InChIKeyNFVOOUYSEDWQHP-UHFFFAOYSA-N
XLogP2.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-bromo-N-pent-4-ynylbenzenesulfonamide
CID 114159863
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
4-[(2-amino-5-bromophenyl)sulfonylamino]butanamide
CID 54888437
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
2-amino-5-bromo-N-[3-(2-hydroxyethoxy)propyl]benzenesulfonamide
CID 106308704
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
2-amino-5-bromo-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333410
2-amino-5-bromo-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 60986438
4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
CID 106219913
2-amino-5-bromo-N-[2-(ethylsulfamoyl)ethyl]benzenesulfonamide
CID 106333542
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
3-amino-5-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208427

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide?
The IUPAC name of 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide (CID 114158353) is 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide.
What is the SMILES notation for 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide?
The canonical SMILES for 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide is C#CCCCCNS(=O)(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide?
The InChIKey is NFVOOUYSEDWQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-2-3-4-5-8-15-18(16,17)12-9-10(13)6-7-11(12)14/h1,6-7,9,15H,3-5,8,14H2.
What are the key properties of 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide?
2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide has a molecular weight of 331.24 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-hex-5-ynylbenzenesulfonamide is sourced from PubChem (CID 114158353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).