(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H20F2N2O5S — CID 122685722

IUPAC(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1c(F)ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1F
InChIInChI=1S/C21H20F2N2O5S/c1-29-20-15(22)9-8-14(19(20)23)12-24-21(26)16-6-4-10-25(16)31(27,28)18-11-13-5-2-3-7-17(13)30-18/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyUSXJDPPSNUSSEQ-INIZCTEOSA-N
MW450.46 g/mol
LogP3.19
Rot. Bonds6

About (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 122685722) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID122685722
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Name(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1c(F)ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1F
InChIInChI=1S/C21H20F2N2O5S/c1-29-20-15(22)9-8-14(19(20)23)12-24-21(26)16-6-4-10-25(16)31(27,28)18-11-13-5-2-3-7-17(13)30-18/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyUSXJDPPSNUSSEQ-INIZCTEOSA-N
XLogP3.19
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 122685722) is (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1c(F)ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc3ccccc3o2)c1F.
What is the InChIKey of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is USXJDPPSNUSSEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-29-20-15(22)9-8-14(19(20)23)12-24-21(26)16-6-4-10-25(16)31(27,28)18-11-13-5-2-3-7-17(13)30-18/h2-3,5,7-9,11,16H,4,6,10,12H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-(1-benzofuran-2-ylsulfonyl)-N-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 450.46 g/mol, XLogP of 3.19, 6 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-[(2,4-difluoro-3-methoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122685722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).