N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide

C31H35ClFN3O6S — CID 132755475

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide (PubChem CID 132755475) has the molecular formula C31H35ClFN3O6S and a molecular weight of 632.15 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
• PubChem CID: 132755475
• Molecular Formula: C31H35ClFN3O6S
• Molecular Weight: 632.15 g/mol
• Exact Mass: 631.19
• IUPAC Name: N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H35ClFN3O6S/c1-5-26(30(38)34-31(2,3)4)35(19-21-8-6-7-9-25(21)32)29(37)20-36(23-12-10-22(33)11-13-23)43(39,40)24-14-15-27-28(18-24)42-17-16-41-27/h6-15,18,26H,5,16-17,19-20H2,1-4H3,(H,34,38)
• InChIKey: QEMLALAWAZESRT-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.15
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide (CID 132755475) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide.

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

The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2.

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

The InChIKey is QEMLALAWAZESRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClFN3O6S/c1-5-26(30(38)34-31(2,3)4)35(19-21-8-6-7-9-25(21)32)29(37)20-36(23-12-10-22(33)11-13-23)43(39,40)24-14-15-27-28(18-24)42-17-16-41-27/h6-15,18,26H,5,16-17,19-20H2,1-4H3,(H,34,38).

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

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide has a molecular weight of 632.15 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]acetyl]amino]butanamide is sourced from PubChem (CID 132755475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).