N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide

C17H19N5O3S — CID 53184073

IUPACN,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H19N5O3S/c1-20(2)26(24,25)21-9-8-14-13(11-21)17(23)22-16(18-14)10-15(19-22)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3
InChIKeyQTGVEEOKKVMISO-UHFFFAOYSA-N
MW373.44 g/mol
LogP0.85
Rot. Bonds3

About N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide

N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide (PubChem CID 53184073) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide
PubChem CID53184073
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H19N5O3S/c1-20(2)26(24,25)21-9-8-14-13(11-21)17(23)22-16(18-14)10-15(19-22)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3
InChIKeyQTGVEEOKKVMISO-UHFFFAOYSA-N
XLogP0.85
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide?
The IUPAC name of N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide (CID 53184073) is N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide.
What is the SMILES notation for N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide?
The canonical SMILES for N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide is CN(C)S(=O)(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1.
What is the InChIKey of N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide?
The InChIKey is QTGVEEOKKVMISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-20(2)26(24,25)21-9-8-14-13(11-21)17(23)22-16(18-14)10-15(19-22)12-6-4-3-5-7-12/h3-7,10,19H,8-9,11H2,1-2H3.
What are the key properties of N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide?
N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide has a molecular weight of 373.44 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-8-oxo-5-phenyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-sulfonamide is sourced from PubChem (CID 53184073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).