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

C22H23Cl3N2O5S — CID 146484397

IUPACN-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-22(2,15-10-18(24)20(19(25)11-15)30-9-8-23)14-4-6-17(7-5-14)31-12-16-13-32-21(26-16)27-33(3,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyDWYIZOPJRUEWPU-UHFFFAOYSA-N
MW533.86 g/mol
LogP5.88
Rot. Bonds10

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

N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146484397) has the molecular formula C22H23Cl3N2O5S and a molecular weight of 533.86 g/mol. Its IUPAC name is N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146484397
Molecular FormulaC22H23Cl3N2O5S
Molecular Weight533.86 g/mol
Exact Mass532.04
IUPAC NameN-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-22(2,15-10-18(24)20(19(25)11-15)30-9-8-23)14-4-6-17(7-5-14)31-12-16-13-32-21(26-16)27-33(3,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyDWYIZOPJRUEWPU-UHFFFAOYSA-N
XLogP5.88
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146484397) is N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(Cl)c1.
What is the InChIKey of N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is DWYIZOPJRUEWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O5S/c1-22(2,15-10-18(24)20(19(25)11-15)30-9-8-23)14-4-6-17(7-5-14)31-12-16-13-32-21(26-16)27-33(3,28)29/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 533.86 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146484397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).