3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide

C12H15FN2O3S — CID 114626004

IUPAC3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-4-6-15(5-2)19(16,17)9-7-10(13)12(18-3)11(14)8-9/h1,7-8H,5-6,14H2,2-3H3
InChIKeyIQBDAEXKXYONHR-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.06
Rot. Bonds5

About 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide

3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide (PubChem CID 114626004) has the molecular formula C12H15FN2O3S and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
PubChem CID114626004
Molecular FormulaC12H15FN2O3S
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(OC)c(F)c1
InChIInChI=1S/C12H15FN2O3S/c1-4-6-15(5-2)19(16,17)9-7-10(13)12(18-3)11(14)8-9/h1,7-8H,5-6,14H2,2-3H3
InChIKeyIQBDAEXKXYONHR-UHFFFAOYSA-N
XLogP1.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
4-amino-3-fluoro-N-propyl-N-prop-2-ynylbenzenesulfonamide
CID 82843671
3-amino-5-fluoro-4-methoxy-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114626217
3-amino-5-fluoro-4-methoxy-N-propan-2-yl-N-prop-2-enylbenzenesulfonamide
CID 114625311
3-amino-N-butyl-N-cyclopropyl-5-fluoro-4-methoxybenzenesulfonamide
CID 114625279
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
3-amino-N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114625777
3-amino-N-cyclopropyl-5-fluoro-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
CID 114625181
3-amino-5-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106327940
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
3-amino-N-(2-ethylbutyl)-5-fluoro-4-methoxybenzenesulfonamide
CID 114626258

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide (CID 114626004) is 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc(N)c(OC)c(F)c1.
What is the InChIKey of 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is IQBDAEXKXYONHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3S/c1-4-6-15(5-2)19(16,17)9-7-10(13)12(18-3)11(14)8-9/h1,7-8H,5-6,14H2,2-3H3.
What are the key properties of 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide?
3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 286.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-5-fluoro-4-methoxy-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 114626004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).