(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H25N3O5S — CID 100765137

About (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100765137) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100765137
• Molecular Formula: C26H25N3O5S
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.15
• IUPAC Name: (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21
• InChI: InChI=1S/C26H25N3O5S/c1-35(32,33)29-14-13-19-15-20(11-12-21(19)29)26(31)28-17-24(34-23-10-6-5-9-22(23)28)25(30)27-16-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16-17H2,1H3,(H,27,30)/t24-/m0/s1
• InChIKey: NNSKXKINUNJRIW-DEOSSOPVSA-N
• XLogP: 2.73
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100765137) is (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1CCc2cc(C(=O)N3C[C@@H](C(=O)NCc4ccccc4)Oc4ccccc43)ccc21.

What is the InChIKey of (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is NNSKXKINUNJRIW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-35(32,33)29-14-13-19-15-20(11-12-21(19)29)26(31)28-17-24(34-23-10-6-5-9-22(23)28)25(30)27-16-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16-17H2,1H3,(H,27,30)/t24-/m0/s1.

What are the key properties of (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 491.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-4-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100765137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).