3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide

C18H23N7O2S — CID 159207778

About 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide

3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide (PubChem CID 159207778) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
• PubChem CID: 159207778
• Molecular Formula: C18H23N7O2S
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.16
• IUPAC Name: 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide
• SMILES: CC[C@@H]1C[C@H](C(CCC#N)S(N)(=O)=O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C18H23N7O2S/c1-2-11-8-12(15(4-3-6-19)28(20,26)27)9-13(11)18-24-23-16-10-22-17-14(25(16)18)5-7-21-17/h5,7,10-13,15,21H,2-4,8-9H2,1H3,(H2,20,26,27)/t11-,12+,13+,15?/m1/s1
• InChIKey: KQCGBLWFRCDMKQ-MHDSIBQVSA-N
• XLogP: 2.09
• TPSA: 142.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.50
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide?

The IUPAC name of 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide (CID 159207778) is 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide.

What is the SMILES notation for 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide?

The canonical SMILES for 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide is CC[C@@H]1C[C@H](C(CCC#N)S(N)(=O)=O)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.

What is the InChIKey of 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide?

The InChIKey is KQCGBLWFRCDMKQ-MHDSIBQVSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-2-11-8-12(15(4-3-6-19)28(20,26)27)9-13(11)18-24-23-16-10-22-17-14(25(16)18)5-7-21-17/h5,7,10-13,15,21H,2-4,8-9H2,1H3,(H2,20,26,27)/t11-,12+,13+,15?/m1/s1.

What are the key properties of 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide?

3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide has a molecular weight of 401.50 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-1-[(1S,3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]propane-1-sulfonamide is sourced from PubChem (CID 159207778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).