5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide

C12H16F2N2O3S — CID 106392799

IUPAC5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H16F2N2O3S/c1-2-3-5-19-6-4-16-20(17,18)12-8-11(15)9(13)7-10(12)14/h2,7-8,16H,1,3-6,15H2
InChIKeyKUMZEJCZUPRALL-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.42
Rot. Bonds8

About 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide

5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide (PubChem CID 106392799) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
PubChem CID106392799
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide
SMILESC=CCCOCCNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H16F2N2O3S/c1-2-3-5-19-6-4-16-20(17,18)12-8-11(15)9(13)7-10(12)14/h2,7-8,16H,1,3-6,15H2
InChIKeyKUMZEJCZUPRALL-UHFFFAOYSA-N
XLogP1.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-but-3-enoxyethyl)-4-fluorobenzenesulfonamide
CID 106392666
5-amino-2,4-difluoro-N-prop-2-enylbenzenesulfonamide
CID 61112133
2-amino-N-(2-but-3-enoxyethyl)-4-cyanobenzenesulfonamide
CID 106392608
5-amino-4-bromo-2-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]benzenesulfonamide
CID 114464970
3-amino-N-(2-but-3-enoxyethyl)-5-chloro-4-methylbenzenesulfonamide
CID 106392768
4-N-(2-but-3-enoxyethyl)benzene-1,4-disulfonamide
CID 103854020
2-amino-N-(2-but-3-enoxyethyl)-6-chlorobenzenesulfonamide
CID 106392649
tert-butyl N-[2-[(5-amino-2,4-difluorophenyl)sulfonylamino]ethyl]carbamate
CID 104932750
2-[(5-amino-2-fluoro-4-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202296
5-amino-2,4-difluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65103582
N-(2-but-3-enoxyethyl)-5,6-dichloropyridine-3-sulfonamide
CID 113339035
5-amino-2-chloro-4-fluoro-N-(3-propoxypropyl)benzenesulfonamide
CID 82949557

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide (CID 106392799) is 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide is C=CCCOCCNS(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide?
The InChIKey is KUMZEJCZUPRALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-2-3-5-19-6-4-16-20(17,18)12-8-11(15)9(13)7-10(12)14/h2,7-8,16H,1,3-6,15H2.
What are the key properties of 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide?
5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide has a molecular weight of 306.33 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-but-3-enoxyethyl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106392799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).