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

C23H24ClN3O5S — CID 146520831

IUPACN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1ccc(OCCCl)c(C#N)c1
InChIInChI=1S/C23H24ClN3O5S/c1-23(2,18-6-9-21(30-11-10-24)16(12-18)13-25)17-4-7-20(8-5-17)31-14-19-15-32-22(26-19)27-33(3,28)29/h4-9,12,15H,10-11,14H2,1-3H3,(H,26,27)
InChIKeyDEZQWDXBXVHDRX-UHFFFAOYSA-N
MW489.98 g/mol
LogP4.44
Rot. Bonds10

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

N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146520831) has the molecular formula C23H24ClN3O5S and a molecular weight of 489.98 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146520831
Molecular FormulaC23H24ClN3O5S
Molecular Weight489.98 g/mol
Exact Mass489.11
IUPAC NameN-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1ccc(OCCCl)c(C#N)c1
InChIInChI=1S/C23H24ClN3O5S/c1-23(2,18-6-9-21(30-11-10-24)16(12-18)13-25)17-4-7-20(8-5-17)31-14-19-15-32-22(26-19)27-33(3,28)29/h4-9,12,15H,10-11,14H2,1-3H3,(H,26,27)
InChIKeyDEZQWDXBXVHDRX-UHFFFAOYSA-N
XLogP4.44
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146520831) is N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2coc(NS(C)(=O)=O)n2)cc1)c1ccc(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is DEZQWDXBXVHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O5S/c1-23(2,18-6-9-21(30-11-10-24)16(12-18)13-25)17-4-7-20(8-5-17)31-14-19-15-32-22(26-19)27-33(3,28)29/h4-9,12,15H,10-11,14H2,1-3H3,(H,26,27).
What are the key properties of N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 489.98 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146520831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).