[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

C25H33ClN2O6S — CID 26057888

About [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate

[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (PubChem CID 26057888) has the molecular formula C25H33ClN2O6S and a molecular weight of 525.07 g/mol. Its IUPAC name is [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
• PubChem CID: 26057888
• Molecular Formula: C25H33ClN2O6S
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.17
• IUPAC Name: [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
• SMILES: Cc1ccc(NC(=O)[C@@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C25H33ClN2O6S/c1-16-3-4-20(10-21(16)35(31,32)28-5-7-33-8-6-28)27-22(29)17(2)34-23(30)24-11-18-9-19(12-24)14-25(26,13-18)15-24/h3-4,10,17-19H,5-9,11-15H2,1-2H3,(H,27,29)/t17-,18-,19+,24?,25?/m1/s1
• InChIKey: CMVFOZGHBJAZMH-KPYUVFPJSA-N
• XLogP: 3.46
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?

The IUPAC name of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate (CID 26057888) is [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate.

What is the SMILES notation for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?

The canonical SMILES for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1.

What is the InChIKey of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?

The InChIKey is CMVFOZGHBJAZMH-KPYUVFPJSA-N. The full InChI is InChI=1S/C25H33ClN2O6S/c1-16-3-4-20(10-21(16)35(31,32)28-5-7-33-8-6-28)27-22(29)17(2)34-23(30)24-11-18-9-19(12-24)14-25(26,13-18)15-24/h3-4,10,17-19H,5-9,11-15H2,1-2H3,(H,27,29)/t17-,18-,19+,24?,25?/m1/s1.

What are the key properties of [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate?

[(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate has a molecular weight of 525.07 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-methyl-3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 26057888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).