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

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 Name2-[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 CID163210521
Molecular FormulaC30H28N8O6S2
Molecular Weight660.74 g/mol
Exact Mass660.16
IUPAC Name2-[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
XLogP3.23
TPSA182.14 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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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).