N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide

C27H26BrClF2N4O4S — CID 135175207

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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide (PubChem CID 135175207) has the molecular formula C27H26BrClF2N4O4S and a molecular weight of 655.95 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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide
• PubChem CID: 135175207
• Molecular Formula: C27H26BrClF2N4O4S
• Molecular Weight: 655.95 g/mol
• Exact Mass: 654.05
• 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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc(Oc2ccc(Cl)cn2)cc1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C27H26BrClF2N4O4S/c28-17-3-1-16(2-4-17)27(30,31)25(26(36)35-20-6-7-21(35)14-19(32)13-20)34-40(37,38)23-10-8-22(9-11-23)39-24-12-5-18(29)15-33-24/h1-5,8-12,15,19-21,25,34H,6-7,13-14,32H2/t19?,20?,21?,25-/m0/s1
• InChIKey: CTPBQTLFHBCHKC-CTSGKLTCSA-N
• XLogP: 5.21
• TPSA: 114.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.95
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide (CID 135175207) 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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide is NC1CC2CCC(C1)N2C(=O)[C@H](NS(=O)(=O)c1ccc(Oc2ccc(Cl)cn2)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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide?

The InChIKey is CTPBQTLFHBCHKC-CTSGKLTCSA-N. The full InChI is InChI=1S/C27H26BrClF2N4O4S/c28-17-3-1-16(2-4-17)27(30,31)25(26(36)35-20-6-7-21(35)14-19(32)13-20)34-40(37,38)23-10-8-22(9-11-23)39-24-12-5-18(29)15-33-24/h1-5,8-12,15,19-21,25,34H,6-7,13-14,32H2/t19?,20?,21?,25-/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-[(5-chloro-2-pyridinyl)oxy]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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide has a molecular weight of 655.95 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(5-chloro-2-pyridinyl)oxy]benzenesulfonamide is sourced from PubChem (CID 135175207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).