benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide

C40H49FN4O9S3 — CID 87276250

About benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide

benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide (PubChem CID 87276250) has the molecular formula C40H49FN4O9S3 and a molecular weight of 845.05 g/mol. Its IUPAC name is benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide
• PubChem CID: 87276250
• Molecular Formula: C40H49FN4O9S3
• Molecular Weight: 845.05 g/mol
• Exact Mass: 844.26
• IUPAC Name: benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide
• SMILES: NC(=O)CCN(CCc1cccc(F)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C28H37FN4O3S.2C6H6O3S/c29-22-6-4-5-20(19-22)11-14-32(15-13-25(30)35)17-18-33(23-7-2-1-3-8-23)16-12-21-9-10-24(34)26-27(21)37-28(36)31-26;2*7-10(8,9)6-4-2-1-3-5-6/h4-6,9-10,19,23,34H,1-3,7-8,11-18H2,(H2,30,35)(H,31,36);2*1-5H,(H,7,8,9)
• InChIKey: HCCWNPMPINXOFP-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 211.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.05
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The IUPAC name of benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide (CID 87276250) is benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide.

What is the SMILES notation for benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The canonical SMILES for benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide is NC(=O)CCN(CCc1cccc(F)c1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=S(=O)(O)c1ccccc1.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

The InChIKey is HCCWNPMPINXOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S.2C6H6O3S/c29-22-6-4-5-20(19-22)11-14-32(15-13-25(30)35)17-18-33(23-7-2-1-3-8-23)16-12-21-9-10-24(34)26-27(21)37-28(36)31-26;2*7-10(8,9)6-4-2-1-3-5-6/h4-6,9-10,19,23,34H,1-3,7-8,11-18H2,(H2,30,35)(H,31,36);2*1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide?

benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide has a molecular weight of 845.05 g/mol, XLogP of 5.90, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(3-fluorophenyl)ethyl]amino]propanamide is sourced from PubChem (CID 87276250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).