N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-butan-2-yloxynaphthalene-2-sulfonamide

C30H34BrF2N3O4S — CID 146196376

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-butan-2-yloxynaphthalene-2-sulfonamide

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-butan-2-yloxynaphthalene-2-sulfonamide (PubChem CID 146196376) has the molecular formula C30H34BrF2N3O4S and a molecular weight of 650.59 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]-6-butan-2-yloxynaphthalene-2-sulfonamide.

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]-6-butan-2-yloxynaphthalene-2-sulfonamide
• PubChem CID: 146196376
• Molecular Formula: C30H34BrF2N3O4S
• Molecular Weight: 650.59 g/mol
• Exact Mass: 649.14
• 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]-6-butan-2-yloxynaphthalene-2-sulfonamide
• SMILES: CCC(C)Oc1ccc2cc(S(=O)(=O)N[C@@H](C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1
• InChI: InChI=1S/C30H34BrF2N3O4S/c1-3-18(2)40-26-12-4-20-15-27(13-5-19(20)14-26)41(38,39)35-28(30(32,33)21-6-8-22(31)9-7-21)29(37)36-24-10-11-25(36)17-23(34)16-24/h4-9,12-15,18,23-25,28,35H,3,10-11,16-17,34H2,1-2H3/t18?,23?,24?,25?,28-/m0/s1
• InChIKey: SBJSWFOTFKDPEA-HKUYUEHNSA-N
• XLogP: 5.70
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	5.70
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]-6-butan-2-yloxynaphthalene-2-sulfonamide?

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]-6-butan-2-yloxynaphthalene-2-sulfonamide (CID 146196376) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-butan-2-yloxynaphthalene-2-sulfonamide.

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]-6-butan-2-yloxynaphthalene-2-sulfonamide?

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]-6-butan-2-yloxynaphthalene-2-sulfonamide is CCC(C)Oc1ccc2cc(S(=O)(=O)N[C@@H](C(=O)N3C4CCC3CC(N)C4)C(F)(F)c3ccc(Br)cc3)ccc2c1.

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]-6-butan-2-yloxynaphthalene-2-sulfonamide?

The InChIKey is SBJSWFOTFKDPEA-HKUYUEHNSA-N. The full InChI is InChI=1S/C30H34BrF2N3O4S/c1-3-18(2)40-26-12-4-20-15-27(13-5-19(20)14-26)41(38,39)35-28(30(32,33)21-6-8-22(31)9-7-21)29(37)36-24-10-11-25(36)17-23(34)16-24/h4-9,12-15,18,23-25,28,35H,3,10-11,16-17,34H2,1-2H3/t18?,23?,24?,25?,28-/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]-6-butan-2-yloxynaphthalene-2-sulfonamide?

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-butan-2-yloxynaphthalene-2-sulfonamide has a molecular weight of 650.59 g/mol, XLogP of 5.70, 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]-6-butan-2-yloxynaphthalene-2-sulfonamide is sourced from PubChem (CID 146196376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).