(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

C20H21ClN2O5S — CID 25491791

About (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 25491791) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
• PubChem CID: 25491791
• Molecular Formula: C20H21ClN2O5S
• Molecular Weight: 436.92 g/mol
• Exact Mass: 436.09
• IUPAC Name: (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H21ClN2O5S/c21-16-5-2-1-4-14(16)13-22-20(24)17-6-3-9-23(17)29(25,26)15-7-8-18-19(12-15)28-11-10-27-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,22,24)/t17-/m0/s1
• InChIKey: NSMAPVIDERDUFQ-KRWDZBQOSA-N
• XLogP: 2.58
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.92
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (CID 25491791) is (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is O=C(NCc1ccccc1Cl)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?

The InChIKey is NSMAPVIDERDUFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c21-16-5-2-1-4-14(16)13-22-20(24)17-6-3-9-23(17)29(25,26)15-7-8-18-19(12-15)28-11-10-27-18/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H,22,24)/t17-/m0/s1.

What are the key properties of (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?

(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 436.92 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 25491791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).