tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate

C27H31N5O6S — CID 155566327

About tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate

tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate (PubChem CID 155566327) has the molecular formula C27H31N5O6S and a molecular weight of 553.64 g/mol. Its IUPAC name is tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate
• PubChem CID: 155566327
• Molecular Formula: C27H31N5O6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.20
• IUPAC Name: tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate
• SMILES: COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCN(C(=O)OC(C)(C)C)CC4)nc13)C(=O)N2C
• InChI: InChI=1S/C27H31N5O6S/c1-27(2,3)38-26(34)32-14-12-31(13-15-32)22-16-17-23-19(30(4)25(17)33)11-10-18(24(23)28-22)29-39(35,36)21-9-7-6-8-20(21)37-5/h6-11,16,29H,12-15H2,1-5H3
• InChIKey: WSBNDAJTHDVDLV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 121.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate (CID 155566327) is tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate is COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCN(C(=O)OC(C)(C)C)CC4)nc13)C(=O)N2C.

What is the InChIKey of tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate?

The InChIKey is WSBNDAJTHDVDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O6S/c1-27(2,3)38-26(34)32-14-12-31(13-15-32)22-16-17-23-19(30(4)25(17)33)11-10-18(24(23)28-22)29-39(35,36)21-9-7-6-8-20(21)37-5/h6-11,16,29H,12-15H2,1-5H3.

What are the key properties of tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate?

tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[9-[(2-methoxyphenyl)sulfonylamino]-2-methyl-3-oxo-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155566327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).