N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C23H30N2O5S — CID 133217283

About N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133217283) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133217283
• Molecular Formula: C23H30N2O5S
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.19
• IUPAC Name: N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1cc(C)c(C(C)NC(=O)C2CN(S(C)(=O)=O)c3ccccc3O2)cc1C(C)C
• InChI: InChI=1S/C23H30N2O5S/c1-14(2)17-12-18(15(3)11-21(17)29-5)16(4)24-23(26)22-13-25(31(6,27)28)19-9-7-8-10-20(19)30-22/h7-12,14,16,22H,13H2,1-6H3,(H,24,26)
• InChIKey: WLNGKQGWEGTEBE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133217283) is N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1cc(C)c(C(C)NC(=O)C2CN(S(C)(=O)=O)c3ccccc3O2)cc1C(C)C.

What is the InChIKey of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WLNGKQGWEGTEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-14(2)17-12-18(15(3)11-21(17)29-5)16(4)24-23(26)22-13-25(31(6,27)28)19-9-7-8-10-20(19)30-22/h7-12,14,16,22H,13H2,1-6H3,(H,24,26).

What are the key properties of N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133217283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).