(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C28H30ClN3O9S2 — CID 125070863

About (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125070863) has the molecular formula C28H30ClN3O9S2 and a molecular weight of 652.15 g/mol. Its IUPAC name is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125070863
• Molecular Formula: C28H30ClN3O9S2
• Molecular Weight: 652.15 g/mol
• Exact Mass: 651.11
• IUPAC Name: (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C28H30ClN3O9S2/c1-38-21-3-7-24(8-4-21)43(36,37)32-19-27(41-26-11-2-20(29)18-25(26)32)28(33)30-12-15-40-22-5-9-23(10-6-22)42(34,35)31-13-16-39-17-14-31/h2-11,18,27H,12-17,19H2,1H3,(H,30,33)/t27-/m1/s1
• InChIKey: CJOSKPAVRLHFBF-HHHXNRCGSA-N
• XLogP: 2.52
• TPSA: 140.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.15
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125070863) is (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCOc3ccc(S(=O)(=O)N4CCOCC4)cc3)Oc3ccc(Cl)cc32)cc1.

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

The InChIKey is CJOSKPAVRLHFBF-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H30ClN3O9S2/c1-38-21-3-7-24(8-4-21)43(36,37)32-19-27(41-26-11-2-20(29)18-25(26)32)28(33)30-12-15-40-22-5-9-23(10-6-22)42(34,35)31-13-16-39-17-14-31/h2-11,18,27H,12-17,19H2,1H3,(H,30,33)/t27-/m1/s1.

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

(2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 652.15 g/mol, XLogP of 2.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-4-(4-methoxyphenyl)sulfonyl-N-[2-(4-morpholin-4-ylsulfonylphenoxy)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125070863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).