3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

C37H37FN4O6S — CID 20584898

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (PubChem CID 20584898) has the molecular formula C37H37FN4O6S and a molecular weight of 684.79 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• PubChem CID: 20584898
• Molecular Formula: C37H37FN4O6S
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.24
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
• SMILES: CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1
• InChI: InChI=1S/C37H37FN4O6S/c1-41(31-12-6-3-7-13-31)49(47,48)33-14-8-11-30(23-33)40-37(46)42(32-21-19-28(20-22-32)27-9-4-2-5-10-27)25-26-15-17-29(18-16-26)35(43)39-24-34(38)36(44)45/h3,6-9,11-23,34H,2,4-5,10,24-25H2,1H3,(H,39,43)(H,40,46)(H,44,45)
• InChIKey: BBJCABJLGNALAC-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid (CID 20584898) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)NCC(F)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)c1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

The InChIKey is BBJCABJLGNALAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37FN4O6S/c1-41(31-12-6-3-7-13-31)49(47,48)33-14-8-11-30(23-33)40-37(46)42(32-21-19-28(20-22-32)27-9-4-2-5-10-27)25-26-15-17-29(18-16-26)35(43)39-24-34(38)36(44)45/h3,6-9,11-23,34H,2,4-5,10,24-25H2,1H3,(H,39,43)(H,40,46)(H,44,45).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid has a molecular weight of 684.79 g/mol, XLogP of 6.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-[methyl(phenyl)sulfamoyl]phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid is sourced from PubChem (CID 20584898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).