5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C68H76N20O8S4 — CID 159647074

About 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 159647074) has the molecular formula C68H76N20O8S4 and a molecular weight of 1429.76 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

• Compound Name: 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
• PubChem CID: 159647074
• Molecular Formula: C68H76N20O8S4
• Molecular Weight: 1429.76 g/mol
• Exact Mass: 1428.50
• IUPAC Name: 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
• SMILES: CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CN(C)CC3.CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CNCC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3
• InChI: InChI=1S/C18H21N5O2S.2C17H19N5O2S.C16H17N5O2S/c1-12-14-11-22(3)10-9-15(14)23-18(20-12)16(17(19-2)21-23)26(24,25)13-7-5-4-6-8-13;1-18-16-15(25(23,24)13-6-4-3-5-7-13)17-19-10-12-11-21(2)9-8-14(12)22(17)20-16;1-11-13-10-19-9-8-14(13)22-17(20-11)15(16(18-2)21-22)25(23,24)12-6-4-3-5-7-12;1-17-15-14(24(22,23)12-5-3-2-4-6-12)16-19-10-11-9-18-8-7-13(11)21(16)20-15/h4-8H,9-11H2,1-3H3,(H,19,21);3-7,10H,8-9,11H2,1-2H3,(H,18,20);3-7,19H,8-10H2,1-2H3,(H,18,21);2-6,10,18H,7-9H2,1H3,(H,17,20)
• InChIKey: MRBYILKHQIAONH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 335.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.76
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-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)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 159647074) is 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-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)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-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)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CN(C)CC3.CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1ccccc1)CNCC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1ccccc1)CNCC3.

What is the InChIKey of 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

The InChIKey is MRBYILKHQIAONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S.2C17H19N5O2S.C16H17N5O2S/c1-12-14-11-22(3)10-9-15(14)23-18(20-12)16(17(19-2)21-23)26(24,25)13-7-5-4-6-8-13;1-18-16-15(25(23,24)13-6-4-3-5-7-13)17-19-10-12-11-21(2)9-8-14(12)22(17)20-16;1-11-13-10-19-9-8-14(13)22-17(20-11)15(16(18-2)21-22)25(23,24)12-6-4-3-5-7-12;1-17-15-14(24(22,23)12-5-3-2-4-6-12)16-19-10-11-9-18-8-7-13(11)21(16)20-15/h4-8H,9-11H2,1-3H3,(H,19,21);3-7,10H,8-9,11H2,1-2H3,(H,18,20);3-7,19H,8-10H2,1-2H3,(H,18,21);2-6,10,18H,7-9H2,1H3,(H,17,20).

What are the key properties of 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 1429.76 g/mol, XLogP of 6.30, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfonyl)-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(benzenesulfonyl)-N,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 159647074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).