tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol

C51H47N9O8S2 — CID 159509674

About tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol

tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol (PubChem CID 159509674) has the molecular formula C51H47N9O8S2 and a molecular weight of 978.13 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol
• PubChem CID: 159509674
• Molecular Formula: C51H47N9O8S2
• Molecular Weight: 978.13 g/mol
• Exact Mass: 977.30
• IUPAC Name: tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(O)cc4)ncn23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)C5)cc4)ncn23)cc1
• InChI: InChI=1S/C30H31N5O5S.C21H16N4O3S/c1-20-5-11-24(12-6-20)41(37,38)35-16-14-25-28(35)31-17-26-27(32-19-34(25)26)21-7-9-22(10-8-21)39-23-13-15-33(18-23)29(36)40-30(2,3)4;1-14-2-8-17(9-3-14)29(27,28)25-11-10-18-21(25)22-12-19-20(23-13-24(18)19)15-4-6-16(26)7-5-15/h5-12,14,16-17,19,23H,13,15,18H2,1-4H3;2-13,26H,1H3
• InChIKey: MALATCWRYDYOPA-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 197.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.13
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol?

The IUPAC name of tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol (CID 159509674) is tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol.

What is the SMILES notation for tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol?

The canonical SMILES for tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol is Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(O)cc4)ncn23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(OC5CCN(C(=O)OC(C)(C)C)C5)cc4)ncn23)cc1.

What is the InChIKey of tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol?

The InChIKey is MALATCWRYDYOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S.C21H16N4O3S/c1-20-5-11-24(12-6-20)41(37,38)35-16-14-25-28(35)31-17-26-27(32-19-34(25)26)21-7-9-22(10-8-21)39-23-13-15-33(18-23)29(36)40-30(2,3)4;1-14-2-8-17(9-3-14)29(27,28)25-11-10-18-21(25)22-12-19-20(23-13-24(18)19)15-4-6-16(26)7-5-15/h5-12,14,16-17,19,23H,13,15,18H2,1-4H3;2-13,26H,1H3.

What are the key properties of tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol?

tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol has a molecular weight of 978.13 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenoxy]pyrrolidine-1-carboxylate;4-[5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenol is sourced from PubChem (CID 159509674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).