2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide

C14H10Br2N2O2S — CID 61113465

IUPAC2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2c(N)cc(Br)cc2Br)c1
InChIInChI=1S/C14H10Br2N2O2S/c1-2-9-4-3-5-11(6-9)18-21(19,20)14-12(16)7-10(15)8-13(14)17/h1,3-8,18H,17H2
InChIKeyLTUUSSKYRMNMNX-UHFFFAOYSA-N
MW430.12 g/mol
LogP3.58
Rot. Bonds3

About 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide

2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide (PubChem CID 61113465) has the molecular formula C14H10Br2N2O2S and a molecular weight of 430.12 g/mol. Its IUPAC name is 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
PubChem CID61113465
Molecular FormulaC14H10Br2N2O2S
Molecular Weight430.12 g/mol
Exact Mass427.88
IUPAC Name2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide
SMILESC#Cc1cccc(NS(=O)(=O)c2c(N)cc(Br)cc2Br)c1
InChIInChI=1S/C14H10Br2N2O2S/c1-2-9-4-3-5-11(6-9)18-21(19,20)14-12(16)7-10(15)8-13(14)17/h1,3-8,18H,17H2
InChIKeyLTUUSSKYRMNMNX-UHFFFAOYSA-N
XLogP3.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111211
3-bromo-N-(3-ethynylphenyl)benzenesulfonamide
CID 16615708
2-amino-4,6-dibromo-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 43257721
3-amino-N-(3-ethynylphenyl)-4-fluorobenzenesulfonamide
CID 61111759
2-amino-4,6-dibromo-N-(2-chloro-6-methylphenyl)benzenesulfonamide
CID 66251819
4-amino-N-(3-ethynylphenyl)-3-fluorobenzenesulfonamide
CID 82844472
3-amino-4-chloro-N-(3-ethynylphenyl)benzenesulfonamide
CID 61111579
3-amino-N-(3-ethynylphenyl)-5-methylbenzenesulfonamide
CID 61112716
2-amino-4,6-dibromo-N-(1H-pyrazol-4-yl)benzenesulfonamide
CID 43539727
2-amino-4,6-dibromo-N-pyridazin-3-ylbenzenesulfonamide
CID 116786187
2-amino-4,6-dibromo-N-(2-bromo-5-fluorophenyl)benzenesulfonamide
CID 107624697
4-amino-2,6-dibromo-N-(3-fluorophenyl)benzenesulfonamide
CID 43257495

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide?
The IUPAC name of 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide (CID 61113465) is 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide is C#Cc1cccc(NS(=O)(=O)c2c(N)cc(Br)cc2Br)c1.
What is the InChIKey of 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide?
The InChIKey is LTUUSSKYRMNMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O2S/c1-2-9-4-3-5-11(6-9)18-21(19,20)14-12(16)7-10(15)8-13(14)17/h1,3-8,18H,17H2.
What are the key properties of 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide?
2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide has a molecular weight of 430.12 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,6-dibromo-N-(3-ethynylphenyl)benzenesulfonamide is sourced from PubChem (CID 61113465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).