N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

C15H19N5O2S2 — CID 71459692

IUPACN-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIInChI=1S/C15H19N5O2S2/c1-24(21,22)18-8-13-19-12-7-17-15-11(4-5-16-15)14(12)20(13)10-3-2-6-23-9-10/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyQPGQYBKAZOTPAZ-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.03
Rot. Bonds4

About N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide

N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (PubChem CID 71459692) has the molecular formula C15H19N5O2S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
PubChem CID71459692
Molecular FormulaC15H19N5O2S2
Molecular Weight365.48 g/mol
Exact Mass365.10
IUPAC NameN-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1
InChIInChI=1S/C15H19N5O2S2/c1-24(21,22)18-8-13-19-12-7-17-15-11(4-5-16-15)14(12)20(13)10-3-2-6-23-9-10/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,17)
InChIKeyQPGQYBKAZOTPAZ-UHFFFAOYSA-N
XLogP2.03
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide (CID 71459692) is N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CCCSC1.
What is the InChIKey of N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
The InChIKey is QPGQYBKAZOTPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S2/c1-24(21,22)18-8-13-19-12-7-17-15-11(4-5-16-15)14(12)20(13)10-3-2-6-23-9-10/h4-5,7,10,18H,2-3,6,8-9H2,1H3,(H,16,17).
What are the key properties of N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide?
N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide has a molecular weight of 365.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 71459692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).