1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one

C28H27NO5S2 — CID 149387648

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
SMILESO=C(CCc1cccc(S(=O)Cc2ccccc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H27NO5S2/c30-26(16-15-21-10-6-12-24(18-21)35(31)20-22-8-2-1-3-9-22)25-13-7-17-29(25)36(32,33)28-19-23-11-4-5-14-27(23)34-28/h1-6,8-12,14,18-19,25H,7,13,15-17,20H2/t25-,35?/m0/s1
InChIKeyYMXCAMZYYUEBAM-LLIHCOLESA-N
MW521.66 g/mol
LogP5.10
Rot. Bonds9

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

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one (PubChem CID 149387648) has the molecular formula C28H27NO5S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
PubChem CID149387648
Molecular FormulaC28H27NO5S2
Molecular Weight521.66 g/mol
Exact Mass521.13
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
SMILESO=C(CCc1cccc(S(=O)Cc2ccccc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H27NO5S2/c30-26(16-15-21-10-6-12-24(18-21)35(31)20-22-8-2-1-3-9-22)25-13-7-17-29(25)36(32,33)28-19-23-11-4-5-14-27(23)34-28/h1-6,8-12,14,18-19,25H,7,13,15-17,20H2/t25-,35?/m0/s1
InChIKeyYMXCAMZYYUEBAM-LLIHCOLESA-N
XLogP5.10
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one (CID 149387648) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one is O=C(CCc1cccc(S(=O)Cc2ccccc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one?
The InChIKey is YMXCAMZYYUEBAM-LLIHCOLESA-N. The full InChI is InChI=1S/C28H27NO5S2/c30-26(16-15-21-10-6-12-24(18-21)35(31)20-22-8-2-1-3-9-22)25-13-7-17-29(25)36(32,33)28-19-23-11-4-5-14-27(23)34-28/h1-6,8-12,14,18-19,25H,7,13,15-17,20H2/t25-,35?/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one has a molecular weight of 521.66 g/mol, XLogP of 5.10, 9 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-(3-benzylsulfinylphenyl)propan-1-one is sourced from PubChem (CID 149387648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).