(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C30H35N3O7S2 — CID 125071996

About (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125071996) has the molecular formula C30H35N3O7S2 and a molecular weight of 613.76 g/mol. Its IUPAC name is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125071996
• Molecular Formula: C30H35N3O7S2
• Molecular Weight: 613.76 g/mol
• Exact Mass: 613.19
• IUPAC Name: (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1
• InChI: InChI=1S/C30H35N3O7S2/c1-22-6-11-26(12-7-22)42(37,38)33-21-29(40-28-15-8-23(2)20-27(28)33)30(34)31-16-19-39-24-9-13-25(14-10-24)41(35,36)32-17-4-3-5-18-32/h6-15,20,29H,3-5,16-19,21H2,1-2H3,(H,31,34)/t29-/m1/s1
• InChIKey: UYJAZRPBTHWMLP-GDLZYMKVSA-N
• XLogP: 3.63
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.76
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125071996) is (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCCCC4)cc3)Oc3ccc(C)cc32)cc1.

What is the InChIKey of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UYJAZRPBTHWMLP-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H35N3O7S2/c1-22-6-11-26(12-7-22)42(37,38)33-21-29(40-28-15-8-23(2)20-27(28)33)30(34)31-16-19-39-24-9-13-25(14-10-24)41(35,36)32-17-4-3-5-18-32/h6-15,20,29H,3-5,16-19,21H2,1-2H3,(H,31,34)/t29-/m1/s1.

What are the key properties of (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125071996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).