(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H31N3O4S — CID 100514502

About (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100514502) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100514502
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C28H31N3O4S/c1-20-6-13-24(14-7-20)36(33,34)31-19-27(35-26-18-21(2)8-15-25(26)31)28(32)29-22-9-11-23(12-10-22)30-16-4-3-5-17-30/h6-15,18,27H,3-5,16-17,19H2,1-2H3,(H,29,32)/t27-/m0/s1
• InChIKey: BEUJTVZLFIIQEN-MHZLTWQESA-N
• XLogP: 4.89
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100514502) is (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)Nc3ccc(N4CCCCC4)cc3)Oc3cc(C)ccc32)cc1.

What is the InChIKey of (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is BEUJTVZLFIIQEN-MHZLTWQESA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-20-6-13-24(14-7-20)36(33,34)31-19-27(35-26-18-21(2)8-15-25(26)31)28(32)29-22-9-11-23(12-10-22)30-16-4-3-5-17-30/h6-15,18,27H,3-5,16-17,19H2,1-2H3,(H,29,32)/t27-/m0/s1.

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

(2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-methyl-4-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100514502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).