1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one

C22H19ClF3NO4S — CID 159737730

IUPAC1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H19ClF3NO4S/c23-17-9-8-16(22(24,25)26)12-14(17)7-10-19(28)18-5-3-11-27(18)32(29,30)21-13-15-4-1-2-6-20(15)31-21/h1-2,4,6,8-9,12-13,18H,3,5,7,10-11H2/t18-/m0/s1
InChIKeyNCAWFCOTZMWTBR-SFHVURJKSA-N
MW485.91 g/mol
LogP5.46
Rot. Bonds6

About 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one

1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 159737730) has the molecular formula C22H19ClF3NO4S and a molecular weight of 485.91 g/mol. Its IUPAC name is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID159737730
Molecular FormulaC22H19ClF3NO4S
Molecular Weight485.91 g/mol
Exact Mass485.07
IUPAC Name1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(CCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C22H19ClF3NO4S/c23-17-9-8-16(22(24,25)26)12-14(17)7-10-19(28)18-5-3-11-27(18)32(29,30)21-13-15-4-1-2-6-20(15)31-21/h1-2,4,6,8-9,12-13,18H,3,5,7,10-11H2/t18-/m0/s1
InChIKeyNCAWFCOTZMWTBR-SFHVURJKSA-N
XLogP5.46
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.91
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one (CID 159737730) is 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one is O=C(CCc1cc(C(F)(F)F)ccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is NCAWFCOTZMWTBR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19ClF3NO4S/c23-17-9-8-16(22(24,25)26)12-14(17)7-10-19(28)18-5-3-11-27(18)32(29,30)21-13-15-4-1-2-6-20(15)31-21/h1-2,4,6,8-9,12-13,18H,3,5,7,10-11H2/t18-/m0/s1.
What are the key properties of 1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one?
1-[(2S)-1-(1-benzofuran-2-ylsulfonyl)pyrrolidin-2-yl]-3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 485.91 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 159737730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).