ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C22H22ClNO5S — CID 51856474

About ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 51856474) has the molecular formula C22H22ClNO5S and a molecular weight of 447.94 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
• PubChem CID: 51856474
• Molecular Formula: C22H22ClNO5S
• Molecular Weight: 447.94 g/mol
• Exact Mass: 447.09
• IUPAC Name: ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3Cl)cc2c1C
• InChI: InChI=1S/C22H22ClNO5S/c1-3-28-22(25)21-14(2)17-13-15(10-11-20(17)29-21)30(26,27)24-12-6-9-19(24)16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13,19H,3,6,9,12H2,1-2H3/t19-/m0/s1
• InChIKey: CTMIQPBHEHKWAK-IBGZPJMESA-N
• XLogP: 5.10
• TPSA: 76.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.94
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 51856474) is ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@H]3c3ccccc3Cl)cc2c1C.

What is the InChIKey of ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?

The InChIKey is CTMIQPBHEHKWAK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22ClNO5S/c1-3-28-22(25)21-14(2)17-13-15(10-11-20(17)29-21)30(26,27)24-12-6-9-19(24)16-7-4-5-8-18(16)23/h4-5,7-8,10-11,13,19H,3,6,9,12H2,1-2H3/t19-/m0/s1.

What are the key properties of ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?

ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 447.94 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 51856474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).