3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one

C17H19NO3S — CID 851318

IUPAC3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1
InChIInChI=1S/C17H19NO3S/c19-17(18-10-3-4-11-18)9-12-22(20,21)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2
InChIKeyKCTDUTDBUPPWPF-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.63
Rot. Bonds4

About 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one

3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 851318) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID851318
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one
SMILESO=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1
InChIInChI=1S/C17H19NO3S/c19-17(18-10-3-4-11-18)9-12-22(20,21)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2
InChIKeyKCTDUTDBUPPWPF-UHFFFAOYSA-N
XLogP2.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one (CID 851318) is 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one is O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1.
What is the InChIKey of 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KCTDUTDBUPPWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-17(18-10-3-4-11-18)9-12-22(20,21)16-8-7-14-5-1-2-6-15(14)13-16/h1-2,5-8,13H,3-4,9-12H2.
What are the key properties of 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one?
3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 317.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylsulfonyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 851318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).