N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide

C28H34BrF2N3O4S — CID 135176185

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide (PubChem CID 135176185) has the molecular formula C28H34BrF2N3O4S and a molecular weight of 626.56 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide
• PubChem CID: 135176185
• Molecular Formula: C28H34BrF2N3O4S
• Molecular Weight: 626.56 g/mol
• Exact Mass: 625.14
• IUPAC Name: N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc(OCC2CCCC2)cc1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C28H34BrF2N3O4S/c29-20-7-5-19(6-8-20)28(30,31)26(27(35)34-22-9-10-23(34)16-21(32)15-22)33-39(36,37)25-13-11-24(12-14-25)38-17-18-3-1-2-4-18/h5-8,11-14,18,21-23,26,33H,1-4,9-10,15-17,32H2/t21?,22?,23?,26-/m0/s1
• InChIKey: URMNTUPVLCESLE-DUXDILMASA-N
• XLogP: 4.94
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide?

The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide (CID 135176185) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide.

What is the SMILES notation for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide?

The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide is NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc(OCC2CCCC2)cc1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide?

The InChIKey is URMNTUPVLCESLE-DUXDILMASA-N. The full InChI is InChI=1S/C28H34BrF2N3O4S/c29-20-7-5-19(6-8-20)28(30,31)26(27(35)34-22-9-10-23(34)16-21(32)15-22)33-39(36,37)25-13-11-24(12-14-25)38-17-18-3-1-2-4-18/h5-8,11-14,18,21-23,26,33H,1-4,9-10,15-17,32H2/t21?,22?,23?,26-/m0/s1.

What are the key properties of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide?

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide has a molecular weight of 626.56 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclopentylmethoxy)benzenesulfonamide is sourced from PubChem (CID 135176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).