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

C22H23Cl3N2O5S — CID 146520818

IUPACN-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(Oc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-22(2,15-11-17(24)19(18(25)12-15)30-10-4-9-23)14-5-7-16(8-6-14)32-21-20(26-13-31-21)27-33(3,28)29/h5-8,11-13,27H,4,9-10H2,1-3H3
InChIKeyYGCPSPXCJHGKEJ-UHFFFAOYSA-N
MW533.86 g/mol
LogP6.48
Rot. Bonds10

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

N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide (PubChem CID 146520818) has the molecular formula C22H23Cl3N2O5S and a molecular weight of 533.86 g/mol. Its IUPAC name is N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide
PubChem CID146520818
Molecular FormulaC22H23Cl3N2O5S
Molecular Weight533.86 g/mol
Exact Mass532.04
IUPAC NameN-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(Oc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C22H23Cl3N2O5S/c1-22(2,15-11-17(24)19(18(25)12-15)30-10-4-9-23)14-5-7-16(8-6-14)32-21-20(26-13-31-21)27-33(3,28)29/h5-8,11-13,27H,4,9-10H2,1-3H3
InChIKeyYGCPSPXCJHGKEJ-UHFFFAOYSA-N
XLogP6.48
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 ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide?
The IUPAC name of N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide (CID 146520818) is N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide is CC(C)(c1ccc(Oc2ocnc2NS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide?
The InChIKey is YGCPSPXCJHGKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl3N2O5S/c1-22(2,15-11-17(24)19(18(25)12-15)30-10-4-9-23)14-5-7-16(8-6-14)32-21-20(26-13-31-21)27-33(3,28)29/h5-8,11-13,27H,4,9-10H2,1-3H3.
What are the key properties of N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide?
N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide has a molecular weight of 533.86 g/mol, XLogP of 6.48, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide is sourced from PubChem (CID 146520818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).