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

C28H25F3N2O6S2 — CID 122685656

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H25F3N2O6S2/c29-28(30,31)22-12-10-19(11-13-22)18-40(35,36)23-7-3-5-20(15-23)17-32-27(34)24-8-4-14-33(24)41(37,38)26-16-21-6-1-2-9-25(21)39-26/h1-3,5-7,9-13,15-16,24H,4,8,14,17-18H2,(H,32,34)/t24-/m0/s1
InChIKeyUAGCPKMRCKALGA-DEOSSOPVSA-N
MW606.64 g/mol
LogP4.89
Rot. Bonds8

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

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122685656) has the molecular formula C28H25F3N2O6S2 and a molecular weight of 606.64 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122685656
Molecular FormulaC28H25F3N2O6S2
Molecular Weight606.64 g/mol
Exact Mass606.11
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cccc(S(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c1)[C@@H]1CCCN1S(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C28H25F3N2O6S2/c29-28(30,31)22-12-10-19(11-13-22)18-40(35,36)23-7-3-5-20(15-23)17-32-27(34)24-8-4-14-33(24)41(37,38)26-16-21-6-1-2-9-25(21)39-26/h1-3,5-7,9-13,15-16,24H,4,8,14,17-18H2,(H,32,34)/t24-/m0/s1
InChIKeyUAGCPKMRCKALGA-DEOSSOPVSA-N
XLogP4.89
TPSA113.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.64
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 122695955
CID 122695955
CID 122696018
CID 122696018
CID 122696120
CID 122696120
CID 122685614
CID 122685614
CID 122685618
CID 122685618
CID 122685635
CID 122685635
CID 122685655
CID 122685655
CID 122685672
CID 122685672
CID 122685692
CID 122685692
CID 122685711
CID 122685711
CID 122685718
CID 122685718
CID 122685722
CID 122685722

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 122685656) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cccc(S(=O)(=O)Cc2ccc(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]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UAGCPKMRCKALGA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H25F3N2O6S2/c29-28(30,31)22-12-10-19(11-13-22)18-40(35,36)23-7-3-5-20(15-23)17-32-27(34)24-8-4-14-33(24)41(37,38)26-16-21-6-1-2-9-25(21)39-26/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]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 606.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[[3-[[4-(trifluoromethyl)phenyl]methylsulfonyl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).