2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile
C30H28N8O6S2 — CID 163210521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile
SMILESCCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)cn2)C1
InChIInChI=1S/C30H28N8O6S2/c1-2-14-45(40,41)35-19-30(20-35,11-12-31)37-17-21(15-33-37)38-27-24-10-13-36(46(42,43)23-6-4-3-5-7-23)28(24)32-16-25(27)34-29(38)26-9-8-22(18-39)44-26/h3-10,13,15-17,39H,2,11,14,18-20H2,1H3
InChIKeyJNGKCZXPQQQYBB-UHFFFAOYSA-N
MW660.74 g/mol
LogP3.23
Rot. Bonds10
About 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile
2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 163210521) has the molecular formula C30H28N8O6S2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile.
Molecular Properties
| Compound Name | 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile |
|---|---|
| PubChem CID | 163210521 |
| Molecular Formula | C30H28N8O6S2 |
| Molecular Weight | 660.74 g/mol |
| Exact Mass | 660.16 |
| IUPAC Name | 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile |
| SMILES | CCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)cn2)C1 |
| InChI | InChI=1S/C30H28N8O6S2/c1-2-14-45(40,41)35-19-30(20-35,11-12-31)37-17-21(15-33-37)38-27-24-10-13-36(46(42,43)23-6-4-3-5-7-23)28(24)32-16-25(27)34-29(38)26-9-8-22(18-39)44-26/h3-10,13,15-17,39H,2,11,14,18-20H2,1H3 |
| InChIKey | JNGKCZXPQQQYBB-UHFFFAOYSA-N |
| XLogP | 3.23 |
| TPSA | 182.14 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 660.74 |
| LogP ≤ 5 | 3.23 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile (CID 163210521) is 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile is CCCS(=O)(=O)N1CC(CC#N)(n2cc(-n3c(-c4ccc(CO)o4)nc4cnc5c(ccn5S(=O)(=O)c5ccccc5)c43)cn2)C1.
What is the InChIKey of 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is JNGKCZXPQQQYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O6S2/c1-2-14-45(40,41)35-19-30(20-35,11-12-31)37-17-21(15-33-37)38-27-24-10-13-36(46(42,43)23-6-4-3-5-7-23)28(24)32-16-25(27)34-29(38)26-9-8-22(18-39)44-26/h3-10,13,15-17,39H,2,11,14,18-20H2,1H3.
What are the key properties of 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile?
2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 660.74 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]-1-propylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 163210521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 163210521 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.