6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid

C31H38N4O5S — CID 163245522

About 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid

6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid (PubChem CID 163245522) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid
• PubChem CID: 163245522
• Molecular Formula: C31H38N4O5S
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.26
• IUPAC Name: 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid
• SMILES: Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)cc(NS(=O)(=O)c2cccc(C(=O)O)n2)n1
• InChI: InChI=1S/C31H38N4O5S/c1-19(2)13-22(32-23-16-31(17-23)11-12-31)18-40-24-14-26(29-20(3)7-5-8-21(29)4)33-27(15-24)35-41(38,39)28-10-6-9-25(34-28)30(36)37/h5-10,14-15,19,22-23,32H,11-13,16-18H2,1-4H3,(H,33,35)(H,36,37)/t22-/m1/s1
• InChIKey: GJWCOTZELWKZSK-JOCHJYFZSA-N
• XLogP: 5.59
• TPSA: 130.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.74
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid (CID 163245522) is 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid is Cc1cccc(C)c1-c1cc(OC[C@@H](CC(C)C)NC2CC3(CC3)C2)cc(NS(=O)(=O)c2cccc(C(=O)O)n2)n1.

What is the InChIKey of 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid?

The InChIKey is GJWCOTZELWKZSK-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-19(2)13-22(32-23-16-31(17-23)11-12-31)18-40-24-14-26(29-20(3)7-5-8-21(29)4)33-27(15-24)35-41(38,39)28-10-6-9-25(34-28)30(36)37/h5-10,14-15,19,22-23,32H,11-13,16-18H2,1-4H3,(H,33,35)(H,36,37)/t22-/m1/s1.

What are the key properties of 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid?

6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid has a molecular weight of 578.74 g/mol, XLogP of 5.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(2,6-dimethylphenyl)-4-[(2R)-4-methyl-2-(spiro[2.3]hexan-5-ylamino)pentoxy]-2-pyridinyl]sulfamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 163245522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).