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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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).