S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate

C17H18N2O4S2 — CID 141072281

IUPACS-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C(N)=O)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C17H18N2O4S2/c1-11(20)24-14-9-16(17(18)21)19(10-14)25(22,23)15-7-6-12-4-2-3-5-13(12)8-15/h2-8,14,16H,9-10H2,1H3,(H2,18,21)
InChIKeyNXXYREKDQDVVLP-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.74
Rot. Bonds4

About S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate

S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate (PubChem CID 141072281) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
PubChem CID141072281
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC NameS-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(C(N)=O)N(S(=O)(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C17H18N2O4S2/c1-11(20)24-14-9-16(17(18)21)19(10-14)25(22,23)15-7-6-12-4-2-3-5-13(12)8-15/h2-8,14,16H,9-10H2,1H3,(H2,18,21)
InChIKeyNXXYREKDQDVVLP-UHFFFAOYSA-N
XLogP1.74
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate (CID 141072281) is S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(C(N)=O)N(S(=O)(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate?
The InChIKey is NXXYREKDQDVVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-11(20)24-14-9-16(17(18)21)19(10-14)25(22,23)15-7-6-12-4-2-3-5-13(12)8-15/h2-8,14,16H,9-10H2,1H3,(H2,18,21).
What are the key properties of S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate?
S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate has a molecular weight of 378.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-carbamoyl-1-naphthalen-2-ylsulfonylpyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 141072281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).