2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide

C32H35BrFN3O6S — CID 133175124

About 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide

2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 133175124) has the molecular formula C32H35BrFN3O6S and a molecular weight of 688.62 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 133175124
• Molecular Formula: C32H35BrFN3O6S
• Molecular Weight: 688.62 g/mol
• Exact Mass: 687.14
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide
• SMILES: CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C32H35BrFN3O6S/c1-22(32(39)35-26-8-3-2-4-9-26)36(20-23-6-5-7-24(33)18-23)31(38)21-37(27-12-10-25(34)11-13-27)44(40,41)28-14-15-29-30(19-28)43-17-16-42-29/h5-7,10-15,18-19,22,26H,2-4,8-9,16-17,20-21H2,1H3,(H,35,39)
• InChIKey: BHZCKKSXOMYOAE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide (CID 133175124) is 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide?

The InChIKey is BHZCKKSXOMYOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrFN3O6S/c1-22(32(39)35-26-8-3-2-4-9-26)36(20-23-6-5-7-24(33)18-23)31(38)21-37(27-12-10-25(34)11-13-27)44(40,41)28-14-15-29-30(19-28)43-17-16-42-29/h5-7,10-15,18-19,22,26H,2-4,8-9,16-17,20-21H2,1H3,(H,35,39).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide?

2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 688.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 133175124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).