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

C32H38ClF2N3O5S — CID 153445386

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

N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (PubChem CID 153445386) has the molecular formula C32H38ClF2N3O5S and a molecular weight of 650.19 g/mol. Its IUPAC name is N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• PubChem CID: 153445386
• Molecular Formula: C32H38ClF2N3O5S
• Molecular Weight: 650.19 g/mol
• Exact Mass: 649.22
• IUPAC Name: N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide
• SMILES: CC(C)Oc1cc(C(F)(F)C(C(=O)N2CCC(N)CC2)C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)ccc1Cl
• InChI: InChI=1S/C32H38ClF2N3O5S/c1-21(2)42-28-20-24(10-12-27(28)33)32(34,35)29(30(39)38-17-13-25(36)14-18-38)31(15-5-6-16-31)43-37-44(40,41)26-11-9-22-7-3-4-8-23(22)19-26/h3-4,7-12,19-21,25,29,37H,5-6,13-18,36H2,1-2H3
• InChIKey: QMKLQQBBZDMCQB-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.19
LogP ≤ 5	6.16
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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide (CID 153445386) is N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is CC(C)Oc1cc(C(F)(F)C(C(=O)N2CCC(N)CC2)C2(ONS(=O)(=O)c3ccc4ccccc4c3)CCCC2)ccc1Cl.

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

The InChIKey is QMKLQQBBZDMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF2N3O5S/c1-21(2)42-28-20-24(10-12-27(28)33)32(34,35)29(30(39)38-17-13-25(36)14-18-38)31(15-5-6-16-31)43-37-44(40,41)26-11-9-22-7-3-4-8-23(22)19-26/h3-4,7-12,19-21,25,29,37H,5-6,13-18,36H2,1-2H3.

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

N-[1-[3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide has a molecular weight of 650.19 g/mol, XLogP of 6.16, 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-propan-2-yloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]cyclopentyl]oxynaphthalene-2-sulfonamide is sourced from PubChem (CID 153445386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).