3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H15F3N2O3S — CID 170310858

IUPAC3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC1C2C=CC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3S/c16-15(17,18)24(22,23)11-3-1-2-10(7-11)20-14(21)12-8-4-5-9(6-8)13(12)19/h1-5,7-9,12-13H,6,19H2,(H,20,21)
InChIKeyPTWKSQLPHUBJRQ-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.07
Rot. Bonds3

About 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 170310858) has the molecular formula C15H15F3N2O3S and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID170310858
Molecular FormulaC15H15F3N2O3S
Molecular Weight360.36 g/mol
Exact Mass360.08
IUPAC Name3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC1C2C=CC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C15H15F3N2O3S/c16-15(17,18)24(22,23)11-3-1-2-10(7-11)20-14(21)12-8-4-5-9(6-8)13(12)19/h1-5,7-9,12-13H,6,19H2,(H,20,21)
InChIKeyPTWKSQLPHUBJRQ-UHFFFAOYSA-N
XLogP2.07
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 170310858) is 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC1C2C=CC(C2)C1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PTWKSQLPHUBJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3S/c16-15(17,18)24(22,23)11-3-1-2-10(7-11)20-14(21)12-8-4-5-9(6-8)13(12)19/h1-5,7-9,12-13H,6,19H2,(H,20,21).
What are the key properties of 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 170310858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).