Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate

C₁₆H₂₁N₅O₅S — CID 156824066

About Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate

Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate (PubChem CID 156824066) has the molecular formula C₁₆H₂₁N₅O₅S and a molecular weight of 395.44 g/mol. Its IUPAC name is methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
• PubChem CID: 156824066
• Molecular Formula: C₁₆H₂₁N₅O₅S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.13
• IUPAC Name: methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
• SMILES: COC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1OC
• InChI: InChI=1S/C16H21N5O5S/c1-25-14-9-11-13(8-12(14)16(22)26-2)18-10-19-15(11)20-4-3-5-21(7-6-20)27(17,23)24/h8-10H,3-7H2,1-2H3,(H2,17,23,24)
• InChIKey: UYGSBRCICKJZQV-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 127.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?

The IUPAC name of Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate (CID 156824066) is methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate.

What is the SMILES notation for Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?

The canonical SMILES for Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate is COC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1OC.

What is the InChIKey of Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?

The InChIKey is UYGSBRCICKJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S/c1-25-14-9-11-13(8-12(14)16(22)26-2)18-10-19-15(11)20-4-3-5-21(7-6-20)27(17,23)24/h8-10H,3-7H2,1-2H3,(H2,17,23,24).

What are the key properties of Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate?

Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate has a molecular weight of 395.44 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate is sourced from PubChem (CID 156824066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156824066 — identifiers, structure, computed properties (public domain)

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