5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C23H23N5O2S — CID 70247034

IUPAC5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESCNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C23H23N5O2S/c1-24-22-21(31(29,30)19-10-6-3-7-11-19)23-25-14-18-16-27(13-12-20(18)28(23)26-22)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3,(H,24,26)
InChIKeyCKEALDVHEFDMHC-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.16
Rot. Bonds5

About 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 70247034) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
PubChem CID70247034
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESCNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(Cc1ccccc1)CC3
InChIInChI=1S/C23H23N5O2S/c1-24-22-21(31(29,30)19-10-6-3-7-11-19)23-25-14-18-16-27(13-12-20(18)28(23)26-22)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3,(H,24,26)
InChIKeyCKEALDVHEFDMHC-UHFFFAOYSA-N
XLogP3.16
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The IUPAC name of 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 70247034) is 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.
What is the SMILES notation for 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The canonical SMILES for 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(Cc1ccccc1)CC3.
What is the InChIKey of 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The InChIKey is CKEALDVHEFDMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-24-22-21(31(29,30)19-10-6-3-7-11-19)23-25-14-18-16-27(13-12-20(18)28(23)26-22)15-17-8-4-2-5-9-17/h2-11,14H,12-13,15-16H2,1H3,(H,24,26).
What are the key properties of 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 433.54 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-11-benzyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 70247034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).