N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide

C28H28Cl2N2O5S — CID 166044626

About N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide

N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide (PubChem CID 166044626) has the molecular formula C28H28Cl2N2O5S and a molecular weight of 575.51 g/mol. Its IUPAC name is N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide
• PubChem CID: 166044626
• Molecular Formula: C28H28Cl2N2O5S
• Molecular Weight: 575.51 g/mol
• Exact Mass: 574.11
• IUPAC Name: N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(-c2ccc3c(c2)OCC(CNS(C)(=O)=O)O3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C28H28Cl2N2O5S/c1-28(2,22-12-20(15-31)27(24(30)14-22)35-11-10-29)21-7-4-18(5-8-21)19-6-9-25-26(13-19)36-17-23(37-25)16-32-38(3,33)34/h4-9,12-14,23,32H,10-11,16-17H2,1-3H3
• InChIKey: DSKKDFWSJCQCQF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide (CID 166044626) is N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide is CC(C)(c1ccc(-c2ccc3c(c2)OCC(CNS(C)(=O)=O)O3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide?

The InChIKey is DSKKDFWSJCQCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5S/c1-28(2,22-12-20(15-31)27(24(30)14-22)35-11-10-29)21-7-4-18(5-8-21)19-6-9-25-26(13-19)36-17-23(37-25)16-32-38(3,33)34/h4-9,12-14,23,32H,10-11,16-17H2,1-3H3.

What are the key properties of N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide?

N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide has a molecular weight of 575.51 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 166044626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).