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

C23H25Cl3N2O4S — CID 155041406

IUPACN-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(CCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O4S/c1-23(2,16-11-19(25)18(5-4-10-24)20(26)12-16)15-6-8-17(9-7-15)31-13-21-22(27-14-32-21)28-33(3,29)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3
InChIKeyMOZBEOKPWUGMQO-UHFFFAOYSA-N
MW531.89 g/mol
LogP6.43
Rot. Bonds10

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

N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (PubChem CID 155041406) has the molecular formula C23H25Cl3N2O4S and a molecular weight of 531.89 g/mol. Its IUPAC name is N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
PubChem CID155041406
Molecular FormulaC23H25Cl3N2O4S
Molecular Weight531.89 g/mol
Exact Mass530.06
IUPAC NameN-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(CCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O4S/c1-23(2,16-11-19(25)18(5-4-10-24)20(26)12-16)15-6-8-17(9-7-15)31-13-21-22(27-14-32-21)28-33(3,29)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3
InChIKeyMOZBEOKPWUGMQO-UHFFFAOYSA-N
XLogP6.43
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.89
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The IUPAC name of N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (CID 155041406) is N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(CCCCl)c(Cl)c1.
What is the InChIKey of N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The InChIKey is MOZBEOKPWUGMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O4S/c1-23(2,16-11-19(25)18(5-4-10-24)20(26)12-16)15-6-8-17(9-7-15)31-13-21-22(27-14-32-21)28-33(3,29)30/h6-9,11-12,14,28H,4-5,10,13H2,1-3H3.
What are the key properties of N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide has a molecular weight of 531.89 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is sourced from PubChem (CID 155041406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).