7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H30N2O4S — CID 133235856

About 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133235856) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133235856
• Molecular Formula: C19H30N2O4S
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.19
• IUPAC Name: 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)OC(C(=O)NC(C)(C)CC(C)(C)C)CN2S(C)(=O)=O
• InChI: InChI=1S/C19H30N2O4S/c1-13-8-9-14-15(10-13)25-16(11-21(14)26(7,23)24)17(22)20-19(5,6)12-18(2,3)4/h8-10,16H,11-12H2,1-7H3,(H,20,22)
• InChIKey: RGJPQXXNPTZIJP-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133235856) is 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)OC(C(=O)NC(C)(C)CC(C)(C)C)CN2S(C)(=O)=O.

What is the InChIKey of 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is RGJPQXXNPTZIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S/c1-13-8-9-14-15(10-13)25-16(11-21(14)26(7,23)24)17(22)20-19(5,6)12-18(2,3)4/h8-10,16H,11-12H2,1-7H3,(H,20,22).

What are the key properties of 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 382.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-methylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133235856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).