N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide

C24H35N7O3S2 — CID 137466148

About N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide

N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide (PubChem CID 137466148) has the molecular formula C24H35N7O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide
• PubChem CID: 137466148
• Molecular Formula: C24H35N7O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.22
• IUPAC Name: N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide
• SMILES: CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3c(c(C#N)cn3COCCS(C)(C)C)n12
• InChI: InChI=1S/C24H35N7O3S2/c1-5-16-10-18(29-36(32,33)19-6-7-19)11-20(16)23-28-27-21-13-26-24-22(31(21)23)17(12-25)14-30(24)15-34-8-9-35(2,3)4/h13-14,16,18-20,29H,5-11,15H2,1-4H3/t16-,18+,20+/m1/s1
• InChIKey: XHTZNKBITCDOBS-KPFFTGBYSA-N
• XLogP: 2.97
• TPSA: 127.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide?

The IUPAC name of N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide (CID 137466148) is N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide?

The canonical SMILES for N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide is CC[C@@H]1C[C@H](NS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3c(c(C#N)cn3COCCS(C)(C)C)n12.

What is the InChIKey of N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide?

The InChIKey is XHTZNKBITCDOBS-KPFFTGBYSA-N. The full InChI is InChI=1S/C24H35N7O3S2/c1-5-16-10-18(29-36(32,33)19-6-7-19)11-20(16)23-28-27-21-13-26-24-22(31(21)23)17(12-25)14-30(24)15-34-8-9-35(2,3)4/h13-14,16,18-20,29H,5-11,15H2,1-4H3/t16-,18+,20+/m1/s1.

What are the key properties of N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide?

N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide has a molecular weight of 533.72 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3S,4R)-3-[3-cyano-5-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-4-ethylcyclopentyl]cyclopropanesulfonamide is sourced from PubChem (CID 137466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).