1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one

C29H26F3NO5S2 — CID 159629471

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(S(=O)Cc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H26F3NO5S2/c30-29(31,32)23-13-10-21(11-14-23)19-39(35)24-7-3-5-20(17-24)12-15-26(34)25-8-4-16-33(25)40(36,37)28-18-22-6-1-2-9-27(22)38-28/h1-3,5-7,9-11,13-14,17-18,25H,4,8,12,15-16,19H2/t25-,39?/m0/s1
InChIKeyMOXXYEJLSRKURC-RICUCXMXSA-N
MW589.66 g/mol
LogP6.11
Rot. Bonds9

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one (PubChem CID 159629471) has the molecular formula C29H26F3NO5S2 and a molecular weight of 589.66 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one
PubChem CID159629471
Molecular FormulaC29H26F3NO5S2
Molecular Weight589.66 g/mol
Exact Mass589.12
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one
SMILESO=C(CCc1cccc(S(=O)Cc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C29H26F3NO5S2/c30-29(31,32)23-13-10-21(11-14-23)19-39(35)24-7-3-5-20(17-24)12-15-26(34)25-8-4-16-33(25)40(36,37)28-18-22-6-1-2-9-27(22)38-28/h1-3,5-7,9-11,13-14,17-18,25H,4,8,12,15-16,19H2/t25-,39?/m0/s1
InChIKeyMOXXYEJLSRKURC-RICUCXMXSA-N
XLogP6.11
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]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

Related Compounds

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(3-benzylsulfinylphenyl)propan-1-one
CID 149387648
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
CID 159737730
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-hydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]propan-1-one
CID 159715626
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propan-1-one
CID 147916376
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-(2-chloro-4-pyridinyl)propan-1-one
CID 157123200
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]propan-1-one
CID 159049865
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
CID 147726043
1-[1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]propan-1-one
CID 157157094
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[4-(trifluoromethyl)phenyl]sulfanylphenyl]methyl]pyrrolidine-2-carboxamide
CID 122685672
1-[1-(1-benzofuran-2-ylsulfinyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]propan-1-one;hydrate
CID 158423762
(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118989860
1-[(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]pyrrolidin-2-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 162140699

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one (CID 159629471) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one is O=C(CCc1cccc(S(=O)Cc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one?
The InChIKey is MOXXYEJLSRKURC-RICUCXMXSA-N. The full InChI is InChI=1S/C29H26F3NO5S2/c30-29(31,32)23-13-10-21(11-14-23)19-39(35)24-7-3-5-20(17-24)12-15-26(34)25-8-4-16-33(25)40(36,37)28-18-22-6-1-2-9-27(22)38-28/h1-3,5-7,9-11,13-14,17-18,25H,4,8,12,15-16,19H2/t25-,39?/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one has a molecular weight of 589.66 g/mol, XLogP of 6.11, 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-[[4-(trifluoromethyl)phenyl]methylsulfinyl]phenyl]propan-1-one is sourced from PubChem (CID 159629471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).