N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide

C34H40ClF2N3O5S — CID 153445351

About N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide

N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (PubChem CID 153445351) has the molecular formula C34H40ClF2N3O5S and a molecular weight of 676.23 g/mol. Its IUPAC name is N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• PubChem CID: 153445351
• Molecular Formula: C34H40ClF2N3O5S
• Molecular Weight: 676.23 g/mol
• Exact Mass: 675.23
• IUPAC Name: N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• SMILES: NC1CCN(C(=O)C(C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1
• InChI: InChI=1S/C34H40ClF2N3O5S/c35-29-14-12-25(22-30(29)44-27-9-3-4-10-27)34(36,37)31(32(41)40-19-15-26(38)16-20-40)33(17-5-6-18-33)45-39-46(42,43)28-13-11-23-7-1-2-8-24(23)21-28/h1-2,7-8,11-14,21-22,26-27,31,39H,3-6,9-10,15-20,38H2
• InChIKey: OYARPJHNYOKRMI-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.23
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The IUPAC name of N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (CID 153445351) is N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is NC1CCN(C(=O)C(C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)C(F)(F)c2ccc(Cl)c(OC3CCCC3)c2)CC1.

What is the InChIKey of N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

The InChIKey is OYARPJHNYOKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF2N3O5S/c35-29-14-12-25(22-30(29)44-27-9-3-4-10-27)34(36,37)31(32(41)40-19-15-26(38)16-20-40)33(17-5-6-18-33)45-39-46(42,43)28-13-11-23-7-1-2-8-24(23)21-28/h1-2,7-8,11-14,21-22,26-27,31,39H,3-6,9-10,15-20,38H2.

What are the key properties of N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide?

N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide has a molecular weight of 676.23 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopentyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is sourced from PubChem (CID 153445351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).