12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

C49H46N10O4S — CID 158677254

About 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (PubChem CID 158677254) has the molecular formula C49H46N10O4S and a molecular weight of 871.04 g/mol. Its IUPAC name is 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

Molecular Properties

• Compound Name: 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
• PubChem CID: 158677254
• Molecular Formula: C49H46N10O4S
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.34
• IUPAC Name: 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
• SMILES: C.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(S(=O)(=O)c1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCNC3
• InChI: InChI=1S/C27H23N5O3S.C21H19N5O.CH4/c28-27-26-25(29-18-30-27)23-17-31(36(33,34)22-9-5-2-6-10-22)16-15-24(23)32(26)19-11-13-21(14-12-19)35-20-7-3-1-4-8-20;22-21-20-19(24-13-25-21)17-12-23-11-10-18(17)26(20)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15;/h1-14,18H,15-17H2,(H2,28,29,30);1-9,13,23H,10-12H2,(H2,22,24,25);1H4
• InChIKey: IERGVCPYZIJRNN-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 181.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The IUPAC name of 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (CID 158677254) is 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

What is the SMILES notation for 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The canonical SMILES for 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is C.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(S(=O)(=O)c1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCNC3.

What is the InChIKey of 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The InChIKey is IERGVCPYZIJRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S.C21H19N5O.CH4/c28-27-26-25(29-18-30-27)23-17-31(36(33,34)22-9-5-2-6-10-22)16-15-24(23)32(26)19-11-13-21(14-12-19)35-20-7-3-1-4-8-20;22-21-20-19(24-13-25-21)17-12-23-11-10-18(17)26(20)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15;/h1-14,18H,15-17H2,(H2,28,29,30);1-9,13,23H,10-12H2,(H2,22,24,25);1H4.

What are the key properties of 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine has a molecular weight of 871.04 g/mol, XLogP of 8.62, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(benzenesulfonyl)-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is sourced from PubChem (CID 158677254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).