(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid

C17H18F3N3O5S2 — CID 87884483

IUPAC(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S2.C2HF3O2/c16-17-15(19)14-8-12(22)9-18(14)23(20,21)13-6-5-10-3-1-2-4-11(10)7-13;3-2(4,5)1(6)7/h1-7,12,14,22H,8-9,16H2,(H,17,19);(H,6,7)/t12-,14+;/m1./s1
InChIKeyAEYDBRRBLKMXNL-OJMBIDBESA-N
MW465.48 g/mol
LogP1.52
Rot. Bonds3

About (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid

(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid (PubChem CID 87884483) has the molecular formula C17H18F3N3O5S2 and a molecular weight of 465.48 g/mol. Its IUPAC name is (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
PubChem CID87884483
Molecular FormulaC17H18F3N3O5S2
Molecular Weight465.48 g/mol
Exact Mass465.06
IUPAC Name(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid
SMILESNNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3O3S2.C2HF3O2/c16-17-15(19)14-8-12(22)9-18(14)23(20,21)13-6-5-10-3-1-2-4-11(10)7-13;3-2(4,5)1(6)7/h1-7,12,14,22H,8-9,16H2,(H,17,19);(H,6,7)/t12-,14+;/m1./s1
InChIKeyAEYDBRRBLKMXNL-OJMBIDBESA-N
XLogP1.52
TPSA129.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid (CID 87884483) is (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid is NNC(=O)[C@@H]1C[C@@H](S)CN1S(=O)(=O)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
The InChIKey is AEYDBRRBLKMXNL-OJMBIDBESA-N. The full InChI is InChI=1S/C15H17N3O3S2.C2HF3O2/c16-17-15(19)14-8-12(22)9-18(14)23(20,21)13-6-5-10-3-1-2-4-11(10)7-13;3-2(4,5)1(6)7/h1-7,12,14,22H,8-9,16H2,(H,17,19);(H,6,7)/t12-,14+;/m1./s1.
What are the key properties of (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid?
(2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid has a molecular weight of 465.48 g/mol, XLogP of 1.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-naphthalen-2-ylsulfonyl-4-sulfanylpyrrolidine-2-carbohydrazide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87884483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).