[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate

C30H35ClN2O6S — CID 98399653

About [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 98399653) has the molecular formula C30H35ClN2O6S and a molecular weight of 587.14 g/mol. Its IUPAC name is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate
• PubChem CID: 98399653
• Molecular Formula: C30H35ClN2O6S
• Molecular Weight: 587.14 g/mol
• Exact Mass: 586.19
• IUPAC Name: [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate
• SMILES: Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)Nc5ccc(Cl)c(S(=O)(=O)N6CCOCC6)c5)(C4)C2)C3)cc1
• InChI: InChI=1S/C30H35ClN2O6S/c1-20-2-4-23(5-3-20)29-14-21-12-22(15-29)17-30(16-21,19-29)28(35)39-18-27(34)32-24-6-7-25(31)26(13-24)40(36,37)33-8-10-38-11-9-33/h2-7,13,21-22H,8-12,14-19H2,1H3,(H,32,34)/t21-,22-,29?,30?/m0/s1
• InChIKey: FGEUIDBTDLWLHD-PSTSRGLJSA-N
• XLogP: 4.69
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.14
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate?

The IUPAC name of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate (CID 98399653) is [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate.

What is the SMILES notation for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate?

The canonical SMILES for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate is Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)Nc5ccc(Cl)c(S(=O)(=O)N6CCOCC6)c5)(C4)C2)C3)cc1.

What is the InChIKey of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate?

The InChIKey is FGEUIDBTDLWLHD-PSTSRGLJSA-N. The full InChI is InChI=1S/C30H35ClN2O6S/c1-20-2-4-23(5-3-20)29-14-21-12-22(15-29)17-30(16-21,19-29)28(35)39-18-27(34)32-24-6-7-25(31)26(13-24)40(36,37)33-8-10-38-11-9-33/h2-7,13,21-22H,8-12,14-19H2,1H3,(H,32,34)/t21-,22-,29?,30?/m0/s1.

What are the key properties of [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate?

[2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 587.14 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] (5S,7S)-3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 98399653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).