N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

C32H36ClF2N3O5S — CID 146196614

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (PubChem CID 146196614) has the molecular formula C32H36ClF2N3O5S and a molecular weight of 648.17 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• PubChem CID: 146196614
• Molecular Formula: C32H36ClF2N3O5S
• Molecular Weight: 648.17 g/mol
• Exact Mass: 647.20
• IUPAC Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
• SMILES: NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CC3)c2)CC1
• InChI: InChI=1S/C32H36ClF2N3O5S/c33-28-12-7-22(19-29(28)43-25-9-10-25)32(34,35)30(31(39)38-15-13-23(36)14-16-38)37-44(40,41)27-11-6-20-17-26(8-5-21(20)18-27)42-24-3-1-2-4-24/h5-8,11-12,17-19,23-25,30,37H,1-4,9-10,13-16,36H2/t30-/m1/s1
• InChIKey: CATRSAXPGSPXTR-SSEXGKCCSA-N
• XLogP: 5.74
• 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	648.17
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide (CID 146196614) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is NC1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Cl)c(OC3CC3)c2)CC1.

What is the InChIKey of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

The InChIKey is CATRSAXPGSPXTR-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H36ClF2N3O5S/c33-28-12-7-22(19-29(28)43-25-9-10-25)32(34,35)30(31(39)38-15-13-23(36)14-16-38)37-44(40,41)27-11-6-20-17-26(8-5-21(20)18-27)42-24-3-1-2-4-24/h5-8,11-12,17-19,23-25,30,37H,1-4,9-10,13-16,36H2/t30-/m1/s1.

What are the key properties of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide?

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide has a molecular weight of 648.17 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-chloro-3-cyclopropyloxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 146196614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).