3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide

C11H12ClFN2O2S — CID 103051884

IUPAC3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C11H12ClFN2O2S/c1-3-5-15(4-2)18(16,17)10-7-8(12)6-9(14)11(10)13/h1,6-7H,4-5,14H2,2H3
InChIKeyUCVBAJQJDWESPO-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide

3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 103051884) has the molecular formula C11H12ClFN2O2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
PubChem CID103051884
Molecular FormulaC11H12ClFN2O2S
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C11H12ClFN2O2S/c1-3-5-15(4-2)18(16,17)10-7-8(12)6-9(14)11(10)13/h1,6-7H,4-5,14H2,2H3
InChIKeyUCVBAJQJDWESPO-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.71
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-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-amino-5-chloro-N-cyclopropyl-N-ethyl-2-fluorobenzenesulfonamide
CID 103050502
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103187486
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
CID 114626004
3-amino-5-chloro-2-fluoro-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 103051417
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide (CID 103051884) is 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is UCVBAJQJDWESPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2S/c1-3-5-15(4-2)18(16,17)10-7-8(12)6-9(14)11(10)13/h1,6-7H,4-5,14H2,2H3.
What are the key properties of 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 290.75 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 103051884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).