(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C22H26N2O5S — CID 92707893

About (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 92707893) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 92707893
• Molecular Formula: C22H26N2O5S
• Molecular Weight: 430.53 g/mol
• Exact Mass: 430.16
• IUPAC Name: (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCCCC2)O3)c1
• InChI: InChI=1S/C22H26N2O5S/c1-16-6-5-7-17(12-16)14-23-30(26,27)18-8-9-19-20(13-18)28-15-21(29-19)22(25)24-10-3-2-4-11-24/h5-9,12-13,21,23H,2-4,10-11,14-15H2,1H3/t21-/m0/s1
• InChIKey: CRCJIQMYAZNHBK-NRFANRHFSA-N
• XLogP: 2.63
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 92707893) is (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is Cc1cccc(CNS(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCCCC2)O3)c1.

What is the InChIKey of (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is CRCJIQMYAZNHBK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-16-6-5-7-17(12-16)14-23-30(26,27)18-8-9-19-20(13-18)28-15-21(29-19)22(25)24-10-3-2-4-11-24/h5-9,12-13,21,23H,2-4,10-11,14-15H2,1H3/t21-/m0/s1.

What are the key properties of (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

(2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 430.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3-methylphenyl)methyl]-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 92707893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).