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

C35H35BrFN3O6S — CID 133257802

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

2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257802) has the molecular formula C35H35BrFN3O6S and a molecular weight of 724.65 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257802
• Molecular Formula: C35H35BrFN3O6S
• Molecular Weight: 724.65 g/mol
• Exact Mass: 723.14
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C35H35BrFN3O6S/c1-24(2)38-35(42)31(20-25-6-4-3-5-7-25)39(22-26-8-10-27(36)11-9-26)34(41)23-40(29-14-12-28(37)13-15-29)47(43,44)30-16-17-32-33(21-30)46-19-18-45-32/h3-17,21,24,31H,18-20,22-23H2,1-2H3,(H,38,42)
• InChIKey: LPLOJGKXXORJRD-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257802) is 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is LPLOJGKXXORJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BrFN3O6S/c1-24(2)38-35(42)31(20-25-6-4-3-5-7-25)39(22-26-8-10-27(36)11-9-26)34(41)23-40(29-14-12-28(37)13-15-29)47(43,44)30-16-17-32-33(21-30)46-19-18-45-32/h3-17,21,24,31H,18-20,22-23H2,1-2H3,(H,38,42).

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

2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 724.65 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).