N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide

C23H25Cl3N2O5S — CID 146535895

About N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide

N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide (PubChem CID 146535895) has the molecular formula C23H25Cl3N2O5S and a molecular weight of 547.89 g/mol. Its IUPAC name is N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide
• PubChem CID: 146535895
• Molecular Formula: C23H25Cl3N2O5S
• Molecular Weight: 547.89 g/mol
• Exact Mass: 546.05
• IUPAC Name: N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide
• SMILES: Cc1oc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)nc1NS(C)(=O)=O
• InChI: InChI=1S/C23H25Cl3N2O5S/c1-14-22(28-34(4,29)30)27-20(33-14)13-32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)31-10-9-24/h5-8,11-12,28H,9-10,13H2,1-4H3
• InChIKey: BWGDVTSMQVMQJB-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.89
LogP ≤ 5	6.18
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-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide?

The IUPAC name of N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide (CID 146535895) is N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide?

The canonical SMILES for N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide is Cc1oc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(Cl)c3)cc2)nc1NS(C)(=O)=O.

What is the InChIKey of N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide?

The InChIKey is BWGDVTSMQVMQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O5S/c1-14-22(28-34(4,29)30)27-20(33-14)13-32-17-7-5-15(6-8-17)23(2,3)16-11-18(25)21(19(26)12-16)31-10-9-24/h5-8,11-12,28H,9-10,13H2,1-4H3.

What are the key properties of N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide?

N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide has a molecular weight of 547.89 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-5-methyl-1,3-oxazol-4-yl]methanesulfonamide is sourced from PubChem (CID 146535895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).