N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

C27H35N5O3S — CID 155107720

About N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide

N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (PubChem CID 155107720) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 155107720
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1cccc([C@H]2CCN(Cc3cn(-c4ccccc4)nn3)C[C@H]2OC2CCC2)c1
• InChI: InChI=1S/C27H35N5O3S/c1-20(2)36(33,34)29-22-9-6-8-21(16-22)26-14-15-31(19-27(26)35-25-12-7-13-25)17-23-18-32(30-28-23)24-10-4-3-5-11-24/h3-6,8-11,16,18,20,25-27,29H,7,12-15,17,19H2,1-2H3/t26-,27-/m1/s1
• InChIKey: HJFCNZXYBSBMAZ-KAYWLYCHSA-N
• XLogP: 4.34
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide (CID 155107720) is N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1cccc([C@H]2CCN(Cc3cn(-c4ccccc4)nn3)C[C@H]2OC2CCC2)c1.

What is the InChIKey of N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

The InChIKey is HJFCNZXYBSBMAZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-20(2)36(33,34)29-22-9-6-8-21(16-22)26-14-15-31(19-27(26)35-25-12-7-13-25)17-23-18-32(30-28-23)24-10-4-3-5-11-24/h3-6,8-11,16,18,20,25-27,29H,7,12-15,17,19H2,1-2H3/t26-,27-/m1/s1.

What are the key properties of N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide?

N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide has a molecular weight of 509.68 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S,4R)-3-cyclobutyloxy-1-[(1-phenyltriazol-4-yl)methyl]piperidin-4-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 155107720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).