1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one

C20H19ClN2O4S — CID 157123200

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
SMILESO=C(CCc1ccnc(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19ClN2O4S/c21-19-12-14(9-10-22-19)7-8-17(24)16-5-3-11-23(16)28(25,26)20-13-15-4-1-2-6-18(15)27-20/h1-2,4,6,9-10,12-13,16H,3,5,7-8,11H2/t16-/m0/s1
InChIKeyAIFIHGWJRLHJBB-INIZCTEOSA-N
MW418.90 g/mol
LogP3.84
Rot. Bonds6

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one (PubChem CID 157123200) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
PubChem CID157123200
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
SMILESO=C(CCc1ccnc(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H19ClN2O4S/c21-19-12-14(9-10-22-19)7-8-17(24)16-5-3-11-23(16)28(25,26)20-13-15-4-1-2-6-18(15)27-20/h1-2,4,6,9-10,12-13,16H,3,5,7-8,11H2/t16-/m0/s1
InChIKeyAIFIHGWJRLHJBB-INIZCTEOSA-N
XLogP3.84
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one (CID 157123200) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one is O=C(CCc1ccnc(Cl)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?
The InChIKey is AIFIHGWJRLHJBB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c21-19-12-14(9-10-22-19)7-8-17(24)16-5-3-11-23(16)28(25,26)20-13-15-4-1-2-6-18(15)27-20/h1-2,4,6,9-10,12-13,16H,3,5,7-8,11H2/t16-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one has a molecular weight of 418.90 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one is sourced from PubChem (CID 157123200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).