10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine

C17H18N4O2S — CID 46867523

IUPAC10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine
SMILESCN(C)c1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIInChI=1S/C17H18N4O2S/c1-20(2)17-15(24(22,23)13-8-4-3-5-9-13)16-18-11-12-7-6-10-14(12)21(16)19-17/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyHRRWSJGBBMAUIX-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.12
Rot. Bonds3

About 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine

10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine (PubChem CID 46867523) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine.

Molecular Properties

Compound Name10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine
PubChem CID46867523
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine
SMILESCN(C)c1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3
InChIInChI=1S/C17H18N4O2S/c1-20(2)17-15(24(22,23)13-8-4-3-5-9-13)16-18-11-12-7-6-10-14(12)21(16)19-17/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyHRRWSJGBBMAUIX-UHFFFAOYSA-N
XLogP2.12
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine?
The IUPAC name of 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine (CID 46867523) is 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine.
What is the SMILES notation for 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine?
The canonical SMILES for 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine is CN(C)c1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CCC3.
What is the InChIKey of 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine?
The InChIKey is HRRWSJGBBMAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-20(2)17-15(24(22,23)13-8-4-3-5-9-13)16-18-11-12-7-6-10-14(12)21(16)19-17/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine?
10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine has a molecular weight of 342.42 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(benzenesulfonyl)-N,N-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-amine is sourced from PubChem (CID 46867523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).