(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate

C15H15F3N3O3S- — CID 154063377

IUPAC(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate
SMILES[H]N=S(=O)(c1ccc(N2CCN(C(=O)[O-])C[C@@H]2C#CC)cc1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-2-3-12-10-20(14(22)23)8-9-21(12)11-4-6-13(7-5-11)25(19,24)15(16,17)18/h4-7,12,19H,8-10H2,1H3,(H,22,23)/p-1/t12-,25?/m0/s1
InChIKeyJYBAFQTUPUMQAV-UNHBDAOFSA-M
MW374.36 g/mol
LogP1.47
Rot. Bonds2

About (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate

(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate (PubChem CID 154063377) has the molecular formula C15H15F3N3O3S- and a molecular weight of 374.36 g/mol. Its IUPAC name is (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate
PubChem CID154063377
Molecular FormulaC15H15F3N3O3S-
Molecular Weight374.36 g/mol
Exact Mass374.08
IUPAC Name(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate
SMILES[H]N=S(=O)(c1ccc(N2CCN(C(=O)[O-])C[C@@H]2C#CC)cc1)C(F)(F)F
InChIInChI=1S/C15H16F3N3O3S/c1-2-3-12-10-20(14(22)23)8-9-21(12)11-4-6-13(7-5-11)25(19,24)15(16,17)18/h4-7,12,19H,8-10H2,1H3,(H,22,23)/p-1/t12-,25?/m0/s1
InChIKeyJYBAFQTUPUMQAV-UNHBDAOFSA-M
XLogP1.47
TPSA87.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate (CID 154063377) is (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate is [H]N=S(=O)(c1ccc(N2CCN(C(=O)[O-])C[C@@H]2C#CC)cc1)C(F)(F)F.
What is the InChIKey of (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate?
The InChIKey is JYBAFQTUPUMQAV-UNHBDAOFSA-M. The full InChI is InChI=1S/C15H16F3N3O3S/c1-2-3-12-10-20(14(22)23)8-9-21(12)11-4-6-13(7-5-11)25(19,24)15(16,17)18/h4-7,12,19H,8-10H2,1H3,(H,22,23)/p-1/t12-,25?/m0/s1.
What are the key properties of (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate?
(3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-prop-1-ynyl-4-[4-(trifluoromethylsulfonimidoyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 154063377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).