(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

C25H29N3O6S — CID 26919598

About (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 26919598) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 26919598
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
• SMILES: C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1
• InChI: InChI=1S/C25H29N3O6S/c1-17-3-2-10-27(15-17)35(31,32)21-7-4-19(5-8-21)26-25(30)18-13-24(29)28(16-18)20-6-9-22-23(14-20)34-12-11-33-22/h4-9,14,17-18H,2-3,10-13,15-16H2,1H3,(H,26,30)/t17-,18-/m0/s1
• InChIKey: TYVAMRYRGNHRDC-ROUUACIJSA-N
• XLogP: 2.87
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide (CID 26919598) is (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCCO5)C3)cc2)C1.

What is the InChIKey of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is TYVAMRYRGNHRDC-ROUUACIJSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-17-3-2-10-27(15-17)35(31,32)21-7-4-19(5-8-21)26-25(30)18-13-24(29)28(16-18)20-6-9-22-23(14-20)34-12-11-33-22/h4-9,14,17-18H,2-3,10-13,15-16H2,1H3,(H,26,30)/t17-,18-/m0/s1.

What are the key properties of (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide?

(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 26919598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).