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

C28H31N3O5S — CID 133190411

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

4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133190411) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133190411
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccccc32)cc1
• InChI: InChI=1S/C28H31N3O5S/c1-21-9-11-24(12-10-21)37(33,34)31-20-27(36-26-8-3-2-7-25(26)31)28(32)29-18-22-5-4-6-23(17-22)19-30-13-15-35-16-14-30/h2-12,17,27H,13-16,18-20H2,1H3,(H,29,32)
• InChIKey: HEVXQFRUVZBPRU-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133190411) is 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCOCC4)c3)Oc3ccccc32)cc1.

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

The InChIKey is HEVXQFRUVZBPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-21-9-11-24(12-10-21)37(33,34)31-20-27(36-26-8-3-2-7-25(26)31)28(32)29-18-22-5-4-6-23(17-22)19-30-13-15-35-16-14-30/h2-12,17,27H,13-16,18-20H2,1H3,(H,29,32).

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

4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylphenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133190411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).