N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide

C25H28N4O4S — CID 98512474

About N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide

N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide (PubChem CID 98512474) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
• PubChem CID: 98512474
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
• SMILES: C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
• InChI: InChI=1S/C25H28N4O4S/c1-16(22-13-17-6-7-18(22)12-17)28-34(32,33)20-10-8-19(9-11-20)27-24(30)14-29-15-26-23-5-3-2-4-21(23)25(29)31/h2-5,8-11,15-18,22,28H,6-7,12-14H2,1H3,(H,27,30)/t16-,17-,18-,22-/m0/s1
• InChIKey: CFUGPOKABUUUCQ-ORGXJRBJSA-N
• XLogP: 3.14
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide?

The IUPAC name of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide (CID 98512474) is N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide.

What is the SMILES notation for N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide?

The canonical SMILES for N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide is C[C@H](NS(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.

What is the InChIKey of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide?

The InChIKey is CFUGPOKABUUUCQ-ORGXJRBJSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16(22-13-17-6-7-18(22)12-17)28-34(32,33)20-10-8-19(9-11-20)27-24(30)14-29-15-26-23-5-3-2-4-21(23)25(29)31/h2-5,8-11,15-18,22,28H,6-7,12-14H2,1H3,(H,27,30)/t16-,17-,18-,22-/m0/s1.

What are the key properties of N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide?

N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide has a molecular weight of 480.59 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-2-(4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 98512474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).