N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

C30H34BrF2N3O4S — CID 135155099

About N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide

N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (PubChem CID 135155099) has the molecular formula C30H34BrF2N3O4S and a molecular weight of 650.59 g/mol. Its IUPAC name is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• PubChem CID: 135155099
• Molecular Formula: C30H34BrF2N3O4S
• Molecular Weight: 650.59 g/mol
• Exact Mass: 649.14
• IUPAC Name: N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide
• SMILES: CN([C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1
• InChI: InChI=1S/C30H34BrF2N3O4S/c1-35(28(29(37)36-16-14-24(34)15-17-36)30(32,33)22-8-10-23(31)11-9-22)41(38,39)27-13-7-20-18-26(12-6-21(20)19-27)40-25-4-2-3-5-25/h6-13,18-19,24-25,28H,2-5,14-17,34H2,1H3/t28-/m0/s1
• InChIKey: VRPSQGRBFXOCAJ-NDEPHWFRSA-N
• XLogP: 5.65
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide (CID 135155099) is N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide.

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

The canonical SMILES for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is CN([C@@H](C(=O)N1CCC(N)CC1)C(F)(F)c1ccc(Br)cc1)S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.

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

The InChIKey is VRPSQGRBFXOCAJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34BrF2N3O4S/c1-35(28(29(37)36-16-14-24(34)15-17-36)30(32,33)22-8-10-23(31)11-9-22)41(38,39)27-13-7-20-18-26(12-6-21(20)19-27)40-25-4-2-3-5-25/h6-13,18-19,24-25,28H,2-5,14-17,34H2,1H3/t28-/m0/s1.

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

N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide has a molecular weight of 650.59 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-aminopiperidin-1-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-N-methylnaphthalene-2-sulfonamide is sourced from PubChem (CID 135155099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).