10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H15N5O2S2 — CID 7185124

IUPAC10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCC1)c1sccc12
InChIInChI=1S/C17H15N5O2S2/c23-26(24,12-6-2-1-3-7-12)17-16-18-15(21-9-4-5-10-21)14-13(8-11-25-14)22(16)20-19-17/h1-3,6-8,11H,4-5,9-10H2
InChIKeyGCNRQBFIMDIGDC-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.77
Rot. Bonds3

About 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 7185124) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID7185124
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCC1)c1sccc12
InChIInChI=1S/C17H15N5O2S2/c23-26(24,12-6-2-1-3-7-12)17-16-18-15(21-9-4-5-10-21)14-13(8-11-25-14)22(16)20-19-17/h1-3,6-8,11H,4-5,9-10H2
InChIKeyGCNRQBFIMDIGDC-UHFFFAOYSA-N
XLogP2.77
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 7185124) is 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCC1)c1sccc12.
What is the InChIKey of 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is GCNRQBFIMDIGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S2/c23-26(24,12-6-2-1-3-7-12)17-16-18-15(21-9-4-5-10-21)14-13(8-11-25-14)22(16)20-19-17/h1-3,6-8,11H,4-5,9-10H2.
What are the key properties of 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 385.47 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-7-pyrrolidin-1-yl-5-thia-1,8,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 7185124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).