N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C28H37N5O6S — CID 4270018

About N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 4270018) has the molecular formula C28H37N5O6S and a molecular weight of 571.70 g/mol. Its IUPAC name is N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 4270018
• Molecular Formula: C28H37N5O6S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CCN(C(=O)C(NC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C(C)C)CC2)cc1
• InChI: InChI=1S/C28H37N5O6S/c1-19(2)26(29-28(36)31-16-20-15-21(18-31)24-5-4-6-25(34)33(24)17-20)27(35)30-11-13-32(14-12-30)40(37,38)23-9-7-22(39-3)8-10-23/h4-10,19-21,26H,11-18H2,1-3H3,(H,29,36)
• InChIKey: RQRGENXAQWWVTN-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 121.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 4270018) is N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccc(S(=O)(=O)N2CCN(C(=O)C(NC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)C(C)C)CC2)cc1.

What is the InChIKey of N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is RQRGENXAQWWVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O6S/c1-19(2)26(29-28(36)31-16-20-15-21(18-31)24-5-4-6-25(34)33(24)17-20)27(35)30-11-13-32(14-12-30)40(37,38)23-9-7-22(39-3)8-10-23/h4-10,19-21,26H,11-18H2,1-3H3,(H,29,36).

What are the key properties of N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 571.70 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 4270018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).