4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide

C11H12Br2N2O2S — CID 106219913

IUPAC4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C11H12Br2N2O2S/c1-2-3-4-5-15-18(16,17)11-9(12)6-8(14)7-10(11)13/h1,6-7,15H,3-5,14H2
InChIKeyHIDQUIIPDFYCBB-UHFFFAOYSA-N
MW396.10 g/mol
LogP2.49
Rot. Bonds5

About 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide

4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide (PubChem CID 106219913) has the molecular formula C11H12Br2N2O2S and a molecular weight of 396.10 g/mol. Its IUPAC name is 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
PubChem CID106219913
Molecular FormulaC11H12Br2N2O2S
Molecular Weight396.10 g/mol
Exact Mass393.90
IUPAC Name4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide
SMILESC#CCCCNS(=O)(=O)c1c(Br)cc(N)cc1Br
InChIInChI=1S/C11H12Br2N2O2S/c1-2-3-4-5-15-18(16,17)11-9(12)6-8(14)7-10(11)13/h1,6-7,15H,3-5,14H2
InChIKeyHIDQUIIPDFYCBB-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.10
LogP ≤ 52.49
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-bromo-N-hex-5-ynylbenzenesulfonamide
CID 114158353
4-amino-2,6-dibromo-N-but-2-ynylbenzenesulfonamide
CID 113464460
2-bromo-N-pent-4-ynylbenzenesulfonamide
CID 103698102
2-[(4-amino-2,6-dibromophenyl)sulfonylamino]acetamide
CID 43257086
4-amino-N-[3-[benzyl(methyl)amino]propyl]-2,6-dibromobenzenesulfonamide
CID 113222920
4-amino-2-cyano-N-pent-4-ynylbenzenesulfonamide
CID 106219873
3-amino-4-methyl-N-pent-4-ynylbenzenesulfonamide
CID 114159874
2-bromo-5-(hex-5-ynylsulfamoyl)benzoic acid
CID 106209034
2-amino-5-chloro-N-hex-5-ynylbenzenesulfonamide
CID 106208461
5-amino-N-but-3-ynyl-2,3-difluorobenzenesulfonamide
CID 65022706
4-amino-2,6-dibromo-N-[2-(cyclohexen-1-yl)ethyl]benzenesulfonamide
CID 61113473

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide?
The IUPAC name of 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide (CID 106219913) is 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide?
The canonical SMILES for 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide is C#CCCCNS(=O)(=O)c1c(Br)cc(N)cc1Br.
What is the InChIKey of 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide?
The InChIKey is HIDQUIIPDFYCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O2S/c1-2-3-4-5-15-18(16,17)11-9(12)6-8(14)7-10(11)13/h1,6-7,15H,3-5,14H2.
What are the key properties of 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide?
4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide has a molecular weight of 396.10 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-dibromo-N-pent-4-ynylbenzenesulfonamide is sourced from PubChem (CID 106219913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).