N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

C27H30BrF2N3O4S — CID 135155127

About N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (PubChem CID 135155127) has the molecular formula C27H30BrF2N3O4S and a molecular weight of 610.52 g/mol. Its IUPAC name is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• PubChem CID: 135155127
• Molecular Formula: C27H30BrF2N3O4S
• Molecular Weight: 610.52 g/mol
• Exact Mass: 609.11
• IUPAC Name: N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide
• SMILES: CC(C)Oc1ccc2cc(S(=O)(=O)N[C@H](C(=O)N3CCC(N)CC3)C(F)(F)c3ccc(Br)cc3)ccc2c1
• InChI: InChI=1S/C27H30BrF2N3O4S/c1-17(2)37-23-9-3-19-16-24(10-4-18(19)15-23)38(35,36)32-25(26(34)33-13-11-22(31)12-14-33)27(29,30)20-5-7-21(28)8-6-20/h3-10,15-17,22,25,32H,11-14,31H2,1-2H3/t25-/m1/s1
• InChIKey: KXBCYLIHAIDYJV-RUZDIDTESA-N
• XLogP: 4.78
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide (CID 135155127) is N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide.

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

The canonical SMILES for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is CC(C)Oc1ccc2cc(S(=O)(=O)N[C@H](C(=O)N3CCC(N)CC3)C(F)(F)c3ccc(Br)cc3)ccc2c1.

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

The InChIKey is KXBCYLIHAIDYJV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30BrF2N3O4S/c1-17(2)37-23-9-3-19-16-24(10-4-18(19)15-23)38(35,36)32-25(26(34)33-13-11-22(31)12-14-33)27(29,30)20-5-7-21(28)8-6-20/h3-10,15-17,22,25,32H,11-14,31H2,1-2H3/t25-/m1/s1.

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

N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide has a molecular weight of 610.52 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-propan-2-yloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 135155127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).