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

C23H25Cl3N2O5S — CID 146520306

IUPACN-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2nc(NS(C)(=O)=O)co2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O5S/c1-23(2,16-11-18(25)22(19(26)12-16)31-10-4-9-24)15-5-7-17(8-6-15)32-14-21-27-20(13-33-21)28-34(3,29)30/h5-8,11-13,28H,4,9-10,14H2,1-3H3
InChIKeyKSIOKRACXFJJEV-UHFFFAOYSA-N
MW547.89 g/mol
LogP6.27
Rot. Bonds11

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

N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (PubChem CID 146520306) 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-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
PubChem CID146520306
Molecular FormulaC23H25Cl3N2O5S
Molecular Weight547.89 g/mol
Exact Mass546.05
IUPAC NameN-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2nc(NS(C)(=O)=O)co2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H25Cl3N2O5S/c1-23(2,16-11-18(25)22(19(26)12-16)31-10-4-9-24)15-5-7-17(8-6-15)32-14-21-27-20(13-33-21)28-34(3,29)30/h5-8,11-13,28H,4,9-10,14H2,1-3H3
InChIKeyKSIOKRACXFJJEV-UHFFFAOYSA-N
XLogP6.27
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.89
LogP ≤ 56.27
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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Related Compounds

N-[4-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146484397
N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]acetamide
CID 146520273
N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146520280
2-[[4-[2-[3,5-Dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146520288
N-[5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 146520815
N-[5-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,3-oxazol-4-yl]methanesulfonamide
CID 146520818
tert-butyl N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]-N-methylsulfonylcarbamate
CID 146521686
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
N-[2-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-5-yl]methanesulfonamide
CID 146535953
N-[2-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 146536028
N-[2-[[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 153568104
N-[5-[[4-[2-[3,5-dichloro-4-(3-chloropropyl)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 155041406

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide (CID 146520306) is N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is CC(C)(c1ccc(OCc2nc(NS(C)(=O)=O)co2)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
The InChIKey is KSIOKRACXFJJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N2O5S/c1-23(2,16-11-18(25)22(19(26)12-16)31-10-4-9-24)15-5-7-17(8-6-15)32-14-21-27-20(13-33-21)28-34(3,29)30/h5-8,11-13,28H,4,9-10,14H2,1-3H3.
What are the key properties of N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide?
N-[2-[[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide has a molecular weight of 547.89 g/mol, XLogP of 6.27, 11 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-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide is sourced from PubChem (CID 146520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).