N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H29N3O7S — CID 133179939

About N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133179939) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133179939
• Molecular Formula: C27H29N3O7S
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC
• InChI: InChI=1S/C27H29N3O7S/c1-29(38(33,34)20-13-14-23(35-2)24(15-20)36-3)18-26(31)30-17-25(37-22-12-8-7-11-21(22)30)27(32)28-16-19-9-5-4-6-10-19/h4-15,25H,16-18H2,1-3H3,(H,28,32)
• InChIKey: XIIAEDXFJZTDFA-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133179939) is N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CC(C(=O)NCc3ccccc3)Oc3ccccc32)cc1OC.

What is the InChIKey of N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XIIAEDXFJZTDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-29(38(33,34)20-13-14-23(35-2)24(15-20)36-3)18-26(31)30-17-25(37-22-12-8-7-11-21(22)30)27(32)28-16-19-9-5-4-6-10-19/h4-15,25H,16-18H2,1-3H3,(H,28,32).

What are the key properties of N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133179939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).