4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H33N3O6S — CID 133204175

About 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133204175) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133204175
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C29H33N3O6S/c1-21-3-12-27-26(17-21)32(39(34,35)25-10-8-24(36-2)9-11-25)20-28(38-27)29(33)30-18-22-4-6-23(7-5-22)19-31-13-15-37-16-14-31/h3-12,17,28H,13-16,18-20H2,1-2H3,(H,30,33)
• InChIKey: GGBNKWNKQNZVNU-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133204175) is 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCc3ccc(CN4CCOCC4)cc3)Oc3ccc(C)cc32)cc1.

What is the InChIKey of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is GGBNKWNKQNZVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-21-3-12-27-26(17-21)32(39(34,35)25-10-8-24(36-2)9-11-25)20-28(38-27)29(33)30-18-22-4-6-23(7-5-22)19-31-13-15-37-16-14-31/h3-12,17,28H,13-16,18-20H2,1-2H3,(H,30,33).

What are the key properties of 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 551.67 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)sulfonyl-6-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133204175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).