N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine

C12H13FN2O2S2 — CID 44604973

IUPACN-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
SMILESC=CCNCC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13FN2O2S2/c1-2-7-14-8-11(13)19(16,17)12-15-9-5-3-4-6-10(9)18-12/h2-6,11,14H,1,7-8H2
InChIKeyKFYWXGYBYKGNKR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.14
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine

N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine (PubChem CID 44604973) has the molecular formula C12H13FN2O2S2 and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
PubChem CID44604973
Molecular FormulaC12H13FN2O2S2
Molecular Weight300.38 g/mol
Exact Mass300.04
IUPAC NameN-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine
SMILESC=CCNCC(F)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C12H13FN2O2S2/c1-2-7-14-8-11(13)19(16,17)12-15-9-5-3-4-6-10(9)18-12/h2-6,11,14H,1,7-8H2
InChIKeyKFYWXGYBYKGNKR-UHFFFAOYSA-N
XLogP2.14
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
ethyl (2R)-2-[[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]amino]-3-methylbutanoate
CID 44605180
4-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]morpholine
CID 44604971
2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoro-1-phenylethanone
CID 42646384
2-(1-phenylethylsulfonyl)-1,3-benzothiazole
CID 13383609
N-(2-amino-2-hydroxyethyl)-1,3-benzothiazole-2-sulfonamide
CID 19894858
1,3-benzothiazole-2-sulfonohydrazide
CID 163739886
N-(1,3-benzothiazol-2-ylsulfonyl)-N-prop-2-enylacetamide
CID 175248868
2-[fluoro-(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]sulfonyl-1,3-benzothiazole
CID 86242081
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]prop-2-en-1-amine
CID 43215838

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine (CID 44604973) is N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine is C=CCNCC(F)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine?
The InChIKey is KFYWXGYBYKGNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S2/c1-2-7-14-8-11(13)19(16,17)12-15-9-5-3-4-6-10(9)18-12/h2-6,11,14H,1,7-8H2.
What are the key properties of N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine?
N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine has a molecular weight of 300.38 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylsulfonyl)-2-fluoroethyl]prop-2-en-1-amine is sourced from PubChem (CID 44604973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).