3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide

C11H12F2N2O2S — CID 107343747

IUPAC3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-3-7-15(4-2)18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6H,4,7,14H2,2H3
InChIKeyMKYWLLDCEKTXMF-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.19
Rot. Bonds4

About 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide

3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 107343747) has the molecular formula C11H12F2N2O2S and a molecular weight of 274.29 g/mol. Its IUPAC name is 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
PubChem CID107343747
Molecular FormulaC11H12F2N2O2S
Molecular Weight274.29 g/mol
Exact Mass274.06
IUPAC Name3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C11H12F2N2O2S/c1-3-7-15(4-2)18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6H,4,7,14H2,2H3
InChIKeyMKYWLLDCEKTXMF-UHFFFAOYSA-N
XLogP1.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
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

3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
3-amino-N-(2-cyanopropyl)-N-ethyl-2,4-difluorobenzenesulfonamide
CID 107343312
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343328
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 107343346
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
3-amino-N-cyclopropyl-2,4-difluoro-N-propylbenzenesulfonamide
CID 107343147
3-amino-2,4-difluoro-N-pent-4-ynylbenzenesulfonamide
CID 114159860
2-[(3-amino-2,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 107343162

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide (CID 107343747) is 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is MKYWLLDCEKTXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O2S/c1-3-7-15(4-2)18(16,17)9-6-5-8(12)11(14)10(9)13/h1,5-6H,4,7,14H2,2H3.
What are the key properties of 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide?
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 274.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 107343747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).