[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C16H12F3N3O6S2 — CID 68929517

IUPAC[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H12F3N3O6S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(12(14(20)23)13(8)29-11)15(24)22(10)28-30(25,26)27/h1-5,10,12H,6H2,(H2,20,23)(H,25,26,27)/t10-,12?/m1/s1
InChIKeyFIUGZQTWXRATMQ-RWANSRKNSA-N
MW463.42 g/mol
LogP2.49
Rot. Bonds4

About [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 68929517) has the molecular formula C16H12F3N3O6S2 and a molecular weight of 463.42 g/mol. Its IUPAC name is [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID68929517
Molecular FormulaC16H12F3N3O6S2
Molecular Weight463.42 g/mol
Exact Mass463.01
IUPAC Name[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESNC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H12F3N3O6S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(12(14(20)23)13(8)29-11)15(24)22(10)28-30(25,26)27/h1-5,10,12H,6H2,(H2,20,23)(H,25,26,27)/t10-,12?/m1/s1
InChIKeyFIUGZQTWXRATMQ-RWANSRKNSA-N
XLogP2.49
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 68929517) is [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is NC(=O)C1c2sc(-c3ccccc3C(F)(F)F)cc2[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is FIUGZQTWXRATMQ-RWANSRKNSA-N. The full InChI is InChI=1S/C16H12F3N3O6S2/c17-16(18,19)9-4-2-1-3-7(9)11-5-8-10-6-21(12(14(20)23)13(8)29-11)15(24)22(10)28-30(25,26)27/h1-5,10,12H,6H2,(H2,20,23)(H,25,26,27)/t10-,12?/m1/s1.
What are the key properties of [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 463.42 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-carbamoyl-9-oxo-4-[2-(trifluoromethyl)phenyl]-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 68929517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).