N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide

C29H32BrF2N3O4S2 — CID 135175574

About N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide (PubChem CID 135175574) has the molecular formula C29H32BrF2N3O4S2 and a molecular weight of 668.63 g/mol. Its IUPAC name is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide
• PubChem CID: 135175574
• Molecular Formula: C29H32BrF2N3O4S2
• Molecular Weight: 668.63 g/mol
• Exact Mass: 667.10
• IUPAC Name: N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide
• SMILES: NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1cc2ccc(OC3CCCC3)cc2s1)C(F)(F)c1ccc(Br)cc1
• InChI: InChI=1S/C29H32BrF2N3O4S2/c30-19-8-6-18(7-9-19)29(31,32)27(28(36)35-21-10-11-22(35)15-20(33)14-21)34-41(37,38)26-13-17-5-12-24(16-25(17)40-26)39-23-3-1-2-4-23/h5-9,12-13,16,20-23,27,34H,1-4,10-11,14-15,33H2/t20?,21?,22?,27-/m1/s1
• InChIKey: JXCDZVQGFBPIJO-YUUMVKOJSA-N
• XLogP: 5.90
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide (CID 135175574) is N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide?

The canonical SMILES for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide is NC1CC2CCC(C1)N2C(=O)[C@@H](NS(=O)(=O)c1cc2ccc(OC3CCCC3)cc2s1)C(F)(F)c1ccc(Br)cc1.

What is the InChIKey of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide?

The InChIKey is JXCDZVQGFBPIJO-YUUMVKOJSA-N. The full InChI is InChI=1S/C29H32BrF2N3O4S2/c30-19-8-6-18(7-9-19)29(31,32)27(28(36)35-21-10-11-22(35)15-20(33)14-21)34-41(37,38)26-13-17-5-12-24(16-25(17)40-26)39-23-3-1-2-4-23/h5-9,12-13,16,20-23,27,34H,1-4,10-11,14-15,33H2/t20?,21?,22?,27-/m1/s1.

What are the key properties of N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide?

N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide has a molecular weight of 668.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxy-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 135175574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).