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

C26H28N2O4S — CID 157131810

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(C2=CCCCC2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H28N2O4S/c29-24(13-12-22-17-20(14-15-27-22)19-7-2-1-3-8-19)23-10-6-16-28(23)33(30,31)26-18-21-9-4-5-11-25(21)32-26/h4-5,7,9,11,14-15,17-18,23H,1-3,6,8,10,12-13,16H2/t23-/m0/s1
InChIKeyAJDXDADOHSPORP-QHCPKHFHSA-N
MW464.59 g/mol
LogP5.14
Rot. Bonds7

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

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one (PubChem CID 157131810) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one
PubChem CID157131810
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one
SMILESO=C(CCc1cc(C2=CCCCC2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C26H28N2O4S/c29-24(13-12-22-17-20(14-15-27-22)19-7-2-1-3-8-19)23-10-6-16-28(23)33(30,31)26-18-21-9-4-5-11-25(21)32-26/h4-5,7,9,11,14-15,17-18,23H,1-3,6,8,10,12-13,16H2/t23-/m0/s1
InChIKeyAJDXDADOHSPORP-QHCPKHFHSA-N
XLogP5.14
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one (CID 157131810) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one is O=C(CCc1cc(C2=CCCCC2)ccn1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one?
The InChIKey is AJDXDADOHSPORP-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N2O4S/c29-24(13-12-22-17-20(14-15-27-22)19-7-2-1-3-8-19)23-10-6-16-28(23)33(30,31)26-18-21-9-4-5-11-25(21)32-26/h4-5,7,9,11,14-15,17-18,23H,1-3,6,8,10,12-13,16H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one has a molecular weight of 464.59 g/mol, XLogP of 5.14, 7 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-[4-(cyclohexen-1-yl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 157131810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).