2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide

C26H23ClFN7O3S — CID 171593202

About 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide

2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide (PubChem CID 171593202) has the molecular formula C26H23ClFN7O3S and a molecular weight of 568.03 g/mol. Its IUPAC name is 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide
• PubChem CID: 171593202
• Molecular Formula: C26H23ClFN7O3S
• Molecular Weight: 568.03 g/mol
• Exact Mass: 567.13
• IUPAC Name: 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide
• SMILES: CCOc1cc(-c2ccc(N3C[C@@H]4C(NS(=O)(=O)c5c(F)cccc5Cl)[C@@H]4C3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C26H23ClFN7O3S/c1-2-38-15-8-16(24-17-10-30-31-26(17)32-35(24)11-15)14-6-7-22(29-9-14)34-12-18-19(13-34)23(18)33-39(36,37)25-20(27)4-3-5-21(25)28/h3-11,18-19,23,33H,2,12-13H2,1H3,(H,31,32)/t18-,19+,23?
• InChIKey: GDNPZTQFUSYVAN-LIMIJEPZSA-N
• XLogP: 3.88
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.03
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide?

The IUPAC name of 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide (CID 171593202) is 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide?

The canonical SMILES for 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide is CCOc1cc(-c2ccc(N3C[C@@H]4C(NS(=O)(=O)c5c(F)cccc5Cl)[C@@H]4C3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide?

The InChIKey is GDNPZTQFUSYVAN-LIMIJEPZSA-N. The full InChI is InChI=1S/C26H23ClFN7O3S/c1-2-38-15-8-16(24-17-10-30-31-26(17)32-35(24)11-15)14-6-7-22(29-9-14)34-12-18-19(13-34)23(18)33-39(36,37)25-20(27)4-3-5-21(25)28/h3-11,18-19,23,33H,2,12-13H2,1H3,(H,31,32)/t18-,19+,23?.

What are the key properties of 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide?

2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide has a molecular weight of 568.03 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R,5S)-3-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-6-fluorobenzenesulfonamide is sourced from PubChem (CID 171593202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).