3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide

C37H38F2N4O5S2 — CID 509658

About 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide

3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide (PubChem CID 509658) has the molecular formula C37H38F2N4O5S2 and a molecular weight of 720.86 g/mol. Its IUPAC name is 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
• PubChem CID: 509658
• Molecular Formula: C37H38F2N4O5S2
• Molecular Weight: 720.86 g/mol
• Exact Mass: 720.23
• IUPAC Name: 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
• SMILES: Cc1c(F)cccc1C(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(F)c3C)cc2s1
• InChI: InChI=1S/C37H38F2N4O5S2/c1-22(2)20-43(21-33(44)32(18-25-10-6-5-7-11-25)40-35(45)27-12-8-14-29(38)23(27)3)50(47,48)26-16-17-31-34(19-26)49-37(41-31)42-36(46)28-13-9-15-30(39)24(28)4/h5-17,19,22,32-33,44H,18,20-21H2,1-4H3,(H,40,45)(H,41,42,46)/t32-,33+/m0/s1
• InChIKey: VILODJIZHOSVQH-JHOUSYSJSA-N
• XLogP: 6.49
• TPSA: 128.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.86
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide?

The IUPAC name of 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide (CID 509658) is 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide.

What is the SMILES notation for 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide?

The canonical SMILES for 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide is Cc1c(F)cccc1C(=O)Nc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3cccc(F)c3C)cc2s1.

What is the InChIKey of 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide?

The InChIKey is VILODJIZHOSVQH-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H38F2N4O5S2/c1-22(2)20-43(21-33(44)32(18-25-10-6-5-7-11-25)40-35(45)27-12-8-14-29(38)23(27)3)50(47,48)26-16-17-31-34(19-26)49-37(41-31)42-36(46)28-13-9-15-30(39)24(28)4/h5-17,19,22,32-33,44H,18,20-21H2,1-4H3,(H,40,45)(H,41,42,46)/t32-,33+/m0/s1.

What are the key properties of 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide?

3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide has a molecular weight of 720.86 g/mol, XLogP of 6.49, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide is sourced from PubChem (CID 509658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).