N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C32H35BrF5N3O6S — CID 135155100

About N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155100) has the molecular formula C32H35BrF5N3O6S and a molecular weight of 764.61 g/mol. Its IUPAC name is N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 135155100
• Molecular Formula: C32H35BrF5N3O6S
• Molecular Weight: 764.61 g/mol
• Exact Mass: 763.14
• IUPAC Name: N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: NCC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34BrF2N3O4S.C2HF3O2/c31-24-9-7-23(8-10-24)30(32,33)28(29(37)36-15-13-20(19-34)14-16-36)35-41(38,39)27-12-6-21-17-26(11-5-22(21)18-27)40-25-3-1-2-4-25;3-2(4,5)1(6)7/h5-12,17-18,20,25,28,35H,1-4,13-16,19,34H2;(H,6,7)/t28-;/m0./s1
• InChIKey: MEKRTZBBFCNJJS-JCOPYZAKSA-N
• XLogP: 6.19
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 135155100) is N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is NCC1CCN(C(=O)[C@H](NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is MEKRTZBBFCNJJS-JCOPYZAKSA-N. The full InChI is InChI=1S/C30H34BrF2N3O4S.C2HF3O2/c31-24-9-7-23(8-10-24)30(32,33)28(29(37)36-15-13-20(19-34)14-16-36)35-41(38,39)27-12-6-21-17-26(11-5-22(21)18-27)40-25-3-1-2-4-25;3-2(4,5)1(6)7/h5-12,17-18,20,25,28,35H,1-4,13-16,19,34H2;(H,6,7)/t28-;/m0./s1.

What are the key properties of N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 764.61 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-(aminomethyl)piperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).