(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide

C31H36N6O6S — CID 92852601

About (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 92852601) has the molecular formula C31H36N6O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• PubChem CID: 92852601
• Molecular Formula: C31H36N6O6S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.24
• IUPAC Name: (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide
• SMILES: O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C31H36N6O6S/c38-29(21-36-27-12-5-4-11-26(27)34-35-36)37(30(28-13-7-19-43-28)31(39)33-22-8-2-1-3-9-22)23-14-16-25(17-15-23)44(40,41)32-20-24-10-6-18-42-24/h4-5,7,11-17,19,22,24,30,32H,1-3,6,8-10,18,20-21H2,(H,33,39)/t24-,30-/m0/s1
• InChIKey: HSDIXYSRIPFKEK-NGQVCNFZSA-N
• XLogP: 3.70
• TPSA: 148.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide?

The IUPAC name of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 92852601) is (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

What is the SMILES notation for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide?

The canonical SMILES for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide is O=C(NC1CCCCC1)[C@H](c1ccco1)N(C(=O)Cn1nnc2ccccc21)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1.

What is the InChIKey of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide?

The InChIKey is HSDIXYSRIPFKEK-NGQVCNFZSA-N. The full InChI is InChI=1S/C31H36N6O6S/c38-29(21-36-27-12-5-4-11-26(27)34-35-36)37(30(28-13-7-19-43-28)31(39)33-22-8-2-1-3-9-22)23-14-16-25(17-15-23)44(40,41)32-20-24-10-6-18-42-24/h4-5,7,11-17,19,22,24,30,32H,1-3,6,8-10,18,20-21H2,(H,33,39)/t24-,30-/m0/s1.

What are the key properties of (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide?

(2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 620.73 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[N-[2-(benzotriazol-1-yl)acetyl]-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]anilino]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 92852601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).