N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide

C13H13N7O2S — CID 100917991

IUPACN-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide
SMILESCc1nc2nc(NS(=O)(=O)c3ncccn3)nn2c2c1CCC2
InChIInChI=1S/C13H13N7O2S/c1-8-9-4-2-5-10(9)20-12(16-8)17-11(18-20)19-23(21,22)13-14-6-3-7-15-13/h3,6-7H,2,4-5H2,1H3,(H,18,19)
InChIKeyQXMDSIRAQLEUQB-UHFFFAOYSA-N
MW331.36 g/mol
LogP0.51
Rot. Bonds3

About N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide

N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide (PubChem CID 100917991) has the molecular formula C13H13N7O2S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide.

Molecular Properties

Compound NameN-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide
PubChem CID100917991
Molecular FormulaC13H13N7O2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC NameN-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide
SMILESCc1nc2nc(NS(=O)(=O)c3ncccn3)nn2c2c1CCC2
InChIInChI=1S/C13H13N7O2S/c1-8-9-4-2-5-10(9)20-12(16-8)17-11(18-20)19-23(21,22)13-14-6-3-7-15-13/h3,6-7H,2,4-5H2,1H3,(H,18,19)
InChIKeyQXMDSIRAQLEUQB-UHFFFAOYSA-N
XLogP0.51
TPSA115.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide?
The IUPAC name of N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide (CID 100917991) is N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide.
What is the SMILES notation for N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide?
The canonical SMILES for N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide is Cc1nc2nc(NS(=O)(=O)c3ncccn3)nn2c2c1CCC2.
What is the InChIKey of N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide?
The InChIKey is QXMDSIRAQLEUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N7O2S/c1-8-9-4-2-5-10(9)20-12(16-8)17-11(18-20)19-23(21,22)13-14-6-3-7-15-13/h3,6-7H,2,4-5H2,1H3,(H,18,19).
What are the key properties of N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide?
N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide has a molecular weight of 331.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)pyrimidine-2-sulfonamide is sourced from PubChem (CID 100917991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).