1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide

C25H29N3O6S — CID 30872924

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide (PubChem CID 30872924) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 30872924
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide
• SMILES: O=C(Nc1cccc(C(=O)N2CCCC2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
• InChI: InChI=1S/C25H29N3O6S/c29-24(26-20-5-3-4-19(16-20)25(30)27-10-1-2-11-27)18-8-12-28(13-9-18)35(31,32)21-6-7-22-23(17-21)34-15-14-33-22/h3-7,16-18H,1-2,8-15H2,(H,26,29)
• InChIKey: LDAZLXZHTVNJRF-UHFFFAOYSA-N
• XLogP: 2.73
• 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	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide (CID 30872924) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(C(=O)N2CCCC2)c1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide?

The InChIKey is LDAZLXZHTVNJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c29-24(26-20-5-3-4-19(16-20)25(30)27-10-1-2-11-27)18-8-12-28(13-9-18)35(31,32)21-6-7-22-23(17-21)34-15-14-33-22/h3-7,16-18H,1-2,8-15H2,(H,26,29).

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide has a molecular weight of 499.59 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 30872924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).