(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H26N2O4S — CID 125049673

About (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125049673) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125049673
• Molecular Formula: C25H26N2O4S
• Molecular Weight: 450.56 g/mol
• Exact Mass: 450.16
• IUPAC Name: (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1cc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1
• InChI: InChI=1S/C25H26N2O4S/c1-17-13-18(2)24(19(3)14-17)32(29,30)27-16-23(31-22-12-8-7-11-21(22)27)25(28)26-15-20-9-5-4-6-10-20/h4-14,23H,15-16H2,1-3H3,(H,26,28)/t23-/m1/s1
• InChIKey: QIMBKXZIBZXQTA-HSZRJFAPSA-N
• XLogP: 3.88
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.56
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125049673) is (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1cc(C)c(S(=O)(=O)N2C[C@H](C(=O)NCc3ccccc3)Oc3ccccc32)c(C)c1.

What is the InChIKey of (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is QIMBKXZIBZXQTA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-13-18(2)24(19(3)14-17)32(29,30)27-16-23(31-22-12-8-7-11-21(22)27)25(28)26-15-20-9-5-4-6-10-20/h4-14,23H,15-16H2,1-3H3,(H,26,28)/t23-/m1/s1.

What are the key properties of (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-(2,4,6-trimethylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125049673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).