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

C30H35N3O4S — CID 133190324

About 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133190324) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133190324
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCCCC4)c3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C30H35N3O4S/c1-22-9-12-26(13-10-22)38(35,36)33-21-29(37-28-17-23(2)11-14-27(28)33)30(34)31-19-24-7-6-8-25(18-24)20-32-15-4-3-5-16-32/h6-14,17-18,29H,3-5,15-16,19-21H2,1-2H3,(H,31,34)
• InChIKey: KLYIXNYGTZKCAF-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133190324) is 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C(=O)NCc3cccc(CN4CCCCC4)c3)Oc3cc(C)ccc32)cc1.

What is the InChIKey of 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is KLYIXNYGTZKCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-22-9-12-26(13-10-22)38(35,36)33-21-29(37-28-17-23(2)11-14-27(28)33)30(34)31-19-24-7-6-8-25(18-24)20-32-15-4-3-5-16-32/h6-14,17-18,29H,3-5,15-16,19-21H2,1-2H3,(H,31,34).

What are the key properties of 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 533.69 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-4-(4-methylphenyl)sulfonyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133190324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).