(3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H36N6O5S — CID 146597354

About (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146597354) has the molecular formula C23H36N6O5S and a molecular weight of 508.65 g/mol. Its IUPAC name is (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 146597354
• Molecular Formula: C23H36N6O5S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.25
• IUPAC Name: (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCCCN(C)S(=O)(=O)N(C)Cc1c(-c2ccc(O[C@H]3CCCC(C(=O)O)C3)c(C)n2)nnn1C
• InChI: InChI=1S/C23H36N6O5S/c1-6-7-13-27(3)35(32,33)28(4)15-20-22(25-26-29(20)5)19-11-12-21(16(2)24-19)34-18-10-8-9-17(14-18)23(30)31/h11-12,17-18H,6-10,13-15H2,1-5H3,(H,30,31)/t17?,18-/m0/s1
• InChIKey: BCQHMPGMYASZOQ-ZVAWYAOSSA-N
• XLogP: 2.62
• TPSA: 130.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146597354) is (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCN(C)S(=O)(=O)N(C)Cc1c(-c2ccc(O[C@H]3CCCC(C(=O)O)C3)c(C)n2)nnn1C.

What is the InChIKey of (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is BCQHMPGMYASZOQ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C23H36N6O5S/c1-6-7-13-27(3)35(32,33)28(4)15-20-22(25-26-29(20)5)19-11-12-21(16(2)24-19)34-18-10-8-9-17(14-18)23(30)31/h11-12,17-18H,6-10,13-15H2,1-5H3,(H,30,31)/t17?,18-/m0/s1.

What are the key properties of (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

(3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 508.65 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[6-[5-[[[butyl(methyl)sulfamoyl]-methylamino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146597354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).