2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide

C23H37F3N4O5S3 — CID 66939846

About 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide

2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide (PubChem CID 66939846) has the molecular formula C23H37F3N4O5S3 and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide
• PubChem CID: 66939846
• Molecular Formula: C23H37F3N4O5S3
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.19
• IUPAC Name: 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide
• SMILES: CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2S(=O)(=O)CCNS(=O)(=O)CCN
• InChI: InChI=1S/C23H37F3N4O5S3/c1-23(2,3)36(31)29-22(13-15-12-20(25)21(26)14-19(15)24)16-10-17-4-5-18(11-16)30(17)38(34,35)9-7-28-37(32,33)8-6-27/h12,14,16-18,22,28-29H,4-11,13,27H2,1-3H3/t16?,17?,18?,22-,36+/m1/s1
• InChIKey: MQTWRGBRJNOMHW-IDUCFDNASA-N
• XLogP: 1.52
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide?

The IUPAC name of 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide (CID 66939846) is 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide.

What is the SMILES notation for 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide?

The canonical SMILES for 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide is CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2S(=O)(=O)CCNS(=O)(=O)CCN.

What is the InChIKey of 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide?

The InChIKey is MQTWRGBRJNOMHW-IDUCFDNASA-N. The full InChI is InChI=1S/C23H37F3N4O5S3/c1-23(2,3)36(31)29-22(13-15-12-20(25)21(26)14-19(15)24)16-10-17-4-5-18(11-16)30(17)38(34,35)9-7-28-37(32,33)8-6-27/h12,14,16-18,22,28-29H,4-11,13,27H2,1-3H3/t16?,17?,18?,22-,36+/m1/s1.

What are the key properties of 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide?

2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide has a molecular weight of 602.77 g/mol, XLogP of 1.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide is sourced from PubChem (CID 66939846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).