(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide

C28H25F3N2O4S2 — CID 122685692

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H25F3N2O4S2/c29-28(30,31)22-10-12-23(13-11-22)38-18-20-6-3-5-19(15-20)17-32-27(34)24-8-4-14-33(24)39(35,36)26-16-21-7-1-2-9-25(21)37-26/h1-3,5-7,9-13,15-16,24H,4,8,14,17-18H2,(H,32,34)/t24-/m0/s1
InChIKeyBUQKCXNOWHSSIB-DEOSSOPVSA-N
MW574.65 g/mol
LogP6.21
Rot. Bonds8

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685692) has the molecular formula C28H25F3N2O4S2 and a molecular weight of 574.65 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685692
Molecular FormulaC28H25F3N2O4S2
Molecular Weight574.65 g/mol
Exact Mass574.12
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H25F3N2O4S2/c29-28(30,31)22-10-12-23(13-11-22)38-18-20-6-3-5-19(15-20)17-32-27(34)24-8-4-14-33(24)39(35,36)26-16-21-7-1-2-9-25(21)37-26/h1-3,5-7,9-13,15-16,24H,4,8,14,17-18H2,(H,32,34)/t24-/m0/s1
InChIKeyBUQKCXNOWHSSIB-DEOSSOPVSA-N
XLogP6.21
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685692) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(CSc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is BUQKCXNOWHSSIB-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N2O4S2/c29-28(30,31)22-10-12-23(13-11-22)38-18-20-6-3-5-19(15-20)17-32-27(34)24-8-4-14-33(24)39(35,36)26-16-21-7-1-2-9-25(21)37-26/h1-3,5-7,9-13,15-16,24H,4,8,14,17-18H2,(H,32,34)/t24-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 574.65 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).