4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

C28H28N4O4S2 — CID 98407988

About 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide

4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (PubChem CID 98407988) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
• PubChem CID: 98407988
• Molecular Formula: C28H28N4O4S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.16
• IUPAC Name: 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
• SMILES: C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@@H]1C
• InChI: InChI=1S/C28H28N4O4S2/c1-18-17-21-7-3-6-10-25(21)32(18)26(33)19(2)37-28-30-24-9-5-4-8-23(24)27(34)31(28)16-15-20-11-13-22(14-12-20)38(29,35)36/h3-14,18-19H,15-17H2,1-2H3,(H2,29,35,36)/t18-,19+/m0/s1
• InChIKey: SWAJLUKXPUSHFN-RBUKOAKNSA-N
• XLogP: 3.74
• TPSA: 115.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide (CID 98407988) is 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is C[C@@H](Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1)C(=O)N1c2ccccc2C[C@@H]1C.

What is the InChIKey of 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?

The InChIKey is SWAJLUKXPUSHFN-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-18-17-21-7-3-6-10-25(21)32(18)26(33)19(2)37-28-30-24-9-5-4-8-23(24)27(34)31(28)16-15-20-11-13-22(14-12-20)38(29,35)36/h3-14,18-19H,15-17H2,1-2H3,(H2,29,35,36)/t18-,19+/m0/s1.

What are the key properties of 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide?

4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide has a molecular weight of 548.69 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98407988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).