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

C26H28N6O5S — CID 98090301

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 98090301) has the molecular formula C26H28N6O5S and a molecular weight of 536.61 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
• PubChem CID: 98090301
• Molecular Formula: C26H28N6O5S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide
• SMILES: NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1
• InChI: InChI=1S/C26H28N6O5S/c27-38(35,36)20-14-12-19(13-15-20)32(24(33)17-31-22-10-5-4-9-21(22)29-30-31)25(23-11-6-16-37-23)26(34)28-18-7-2-1-3-8-18/h4-6,9-16,18,25H,1-3,7-8,17H2,(H,28,34)(H2,27,35,36)/t25-/m0/s1
• InChIKey: AQPJRIPYQPXYHD-VWLOTQADSA-N
• XLogP: 2.90
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 98090301) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide is NS(=O)(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC2CCCCC2)c2ccco2)cc1.

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

The InChIKey is AQPJRIPYQPXYHD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N6O5S/c27-38(35,36)20-14-12-19(13-15-20)32(24(33)17-31-22-10-5-4-9-21(22)29-30-31)25(23-11-6-16-37-23)26(34)28-18-7-2-1-3-8-18/h4-6,9-16,18,25H,1-3,7-8,17H2,(H,28,34)(H2,27,35,36)/t25-/m0/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 536.61 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-sulfamoylanilino)-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 98090301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).