(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide

C21H32N2O5S — CID 30381376

About (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 30381376) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 30381376
• Molecular Formula: C21H32N2O5S
• Molecular Weight: 424.56 g/mol
• Exact Mass: 424.20
• IUPAC Name: (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CCC[C@@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H32N2O5S/c1-15(2)6-4-7-16(3)22-21(24)18-8-5-11-23(18)29(25,26)17-9-10-19-20(14-17)28-13-12-27-19/h9-10,14-16,18H,4-8,11-13H2,1-3H3,(H,22,24)/t16-,18+/m1/s1
• InChIKey: DPJQEXTZHIYMDX-AEFFLSMTSA-N
• XLogP: 2.94
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.56
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide (CID 30381376) is (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide is CC(C)CCC[C@@H](C)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is DPJQEXTZHIYMDX-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-15(2)6-4-7-16(3)22-21(24)18-8-5-11-23(18)29(25,26)17-9-10-19-20(14-17)28-13-12-27-19/h9-10,14-16,18H,4-8,11-13H2,1-3H3,(H,22,24)/t16-,18+/m1/s1.

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

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 424.56 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 30381376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).