3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide

C9H9BrN2O2S — CID 115328871

IUPAC3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C9H9BrN2O2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5,11H2
InChIKeySJCZEPGXMYZAQL-UHFFFAOYSA-N
MW289.15 g/mol
LogP0.94
Rot. Bonds3

About 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide

3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide (PubChem CID 115328871) has the molecular formula C9H9BrN2O2S and a molecular weight of 289.15 g/mol. Its IUPAC name is 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
PubChem CID115328871
Molecular FormulaC9H9BrN2O2S
Molecular Weight289.15 g/mol
Exact Mass287.96
IUPAC Name3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C9H9BrN2O2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5,11H2
InChIKeySJCZEPGXMYZAQL-UHFFFAOYSA-N
XLogP0.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.15
LogP ≤ 50.94
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

4-amino-3-chloro-N-prop-2-ynylbenzenesulfonamide
CID 115329264
3-amino-4-bromo-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 115328557
5-amino-2-bromo-N-prop-2-ynylbenzenesulfonamide
CID 65207005
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
3-amino-4-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 115329072
3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 115329475
3-amino-4-bromo-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 115328602
3-amino-4-bromo-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 115328707
3-amino-4-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 115328868
3-amino-4-bromo-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 115329291
3-amino-4-bromo-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106034348
4-(bromomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 65480400

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide (CID 115328871) is 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is SJCZEPGXMYZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2S/c1-2-5-12-15(13,14)7-3-4-8(10)9(11)6-7/h1,3-4,6,12H,5,11H2.
What are the key properties of 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide?
3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 289.15 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 115328871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).