(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H33N3O7S2 — CID 125071477

About (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125071477) has the molecular formula C29H33N3O7S2 and a molecular weight of 599.73 g/mol. Its IUPAC name is (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125071477
• Molecular Formula: C29H33N3O7S2
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.18
• IUPAC Name: (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-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)N4CCCC4)cc3)Oc3cc(C)ccc32)cc1
• InChI: InChI=1S/C29H33N3O7S2/c1-21-5-10-25(11-6-21)41(36,37)32-20-28(39-27-19-22(2)7-14-26(27)32)29(33)30-15-18-38-23-8-12-24(13-9-23)40(34,35)31-16-3-4-17-31/h5-14,19,28H,3-4,15-18,20H2,1-2H3,(H,30,33)/t28-/m1/s1
• InChIKey: PAEIHEBFWIIEOD-MUUNZHRXSA-N
• XLogP: 3.24
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	3.24
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)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125071477) is (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-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)N4CCCC4)cc3)Oc3cc(C)ccc32)cc1.

What is the InChIKey of (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PAEIHEBFWIIEOD-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N3O7S2/c1-21-5-10-25(11-6-21)41(36,37)32-20-28(39-27-19-22(2)7-14-26(27)32)29(33)30-15-18-38-23-8-12-24(13-9-23)40(34,35)31-16-3-4-17-31/h5-14,19,28H,3-4,15-18,20H2,1-2H3,(H,30,33)/t28-/m1/s1.

What are the key properties of (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 599.73 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-methyl-4-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125071477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).