(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C22H27N3O5S — CID 97060786

About (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97060786) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 97060786
• Molecular Formula: C22H27N3O5S
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.17
• IUPAC Name: (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1
• InChI: InChI=1S/C22H27N3O5S/c1-24(2)18-11-10-16(31(27,28)25-12-6-3-7-13-25)14-17(18)23-22(26)21-15-29-19-8-4-5-9-20(19)30-21/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: WPWPZBXNOGFRDU-NRFANRHFSA-N
• XLogP: 2.71
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97060786) is (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)[C@@H]1COc2ccccc2O1.

What is the InChIKey of (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WPWPZBXNOGFRDU-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-24(2)18-11-10-16(31(27,28)25-12-6-3-7-13-25)14-17(18)23-22(26)21-15-29-19-8-4-5-9-20(19)30-21/h4-5,8-11,14,21H,3,6-7,12-13,15H2,1-2H3,(H,23,26)/t21-/m0/s1.

What are the key properties of (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(dimethylamino)-5-piperidin-1-ylsulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97060786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).