5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide

C12H14BrFN2O2S — CID 116529864

IUPAC5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2S/c1-3-5-16(6-4-2)19(17,18)12-8-11(15)9(13)7-10(12)14/h3-4,7-8H,1-2,5-6,15H2
InChIKeyGKVXLVJQJCDUFW-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.53
Rot. Bonds6

About 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide

5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide (PubChem CID 116529864) has the molecular formula C12H14BrFN2O2S and a molecular weight of 349.23 g/mol. Its IUPAC name is 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
PubChem CID116529864
Molecular FormulaC12H14BrFN2O2S
Molecular Weight349.23 g/mol
Exact Mass347.99
IUPAC Name5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1cc(N)c(Br)cc1F
InChIInChI=1S/C12H14BrFN2O2S/c1-3-5-16(6-4-2)19(17,18)12-8-11(15)9(13)7-10(12)14/h3-4,7-8H,1-2,5-6,15H2
InChIKeyGKVXLVJQJCDUFW-UHFFFAOYSA-N
XLogP2.53
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,6-difluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 61113841
2-amino-5-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 61113842
5-amino-4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116530121
5-amino-4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102990980
2,5-dibromo-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 51888305
4-bromo-N-ethyl-2-fluoro-N-prop-2-enylbenzenesulfonamide
CID 116528768
5-amino-4-bromo-N-ethyl-2-fluoro-N-(furan-2-ylmethyl)benzenesulfonamide
CID 116529898
2-[(5-amino-4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 116529654
2-amino-5-bromo-4-fluoro-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 106491536
5-amino-4-bromo-N-(2-cyanoethyl)-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 116529778
5-amino-N,N-diethyl-2,4-difluorobenzenesulfonamide
CID 29269932
5-amino-4-bromo-2-fluoro-N-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 116529919

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide (CID 116529864) is 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide is C=CCN(CC=C)S(=O)(=O)c1cc(N)c(Br)cc1F.
What is the InChIKey of 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide?
The InChIKey is GKVXLVJQJCDUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O2S/c1-3-5-16(6-4-2)19(17,18)12-8-11(15)9(13)7-10(12)14/h3-4,7-8H,1-2,5-6,15H2.
What are the key properties of 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide?
5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide has a molecular weight of 349.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-fluoro-N,N-bis(prop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 116529864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).