N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

C24H25Cl2N3O5S — CID 146485111

IUPACN-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H25Cl2N3O5S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)32-10-8-19-15-34-23(28-19)29-35(3,30)31/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29)
InChIKeyYKVZCOACCXNDJY-UHFFFAOYSA-N
MW538.45 g/mol
LogP5.14
Rot. Bonds11

About N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146485111) has the molecular formula C24H25Cl2N3O5S and a molecular weight of 538.45 g/mol. Its IUPAC name is N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146485111
Molecular FormulaC24H25Cl2N3O5S
Molecular Weight538.45 g/mol
Exact Mass537.09
IUPAC NameN-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H25Cl2N3O5S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)32-10-8-19-15-34-23(28-19)29-35(3,30)31/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29)
InChIKeyYKVZCOACCXNDJY-UHFFFAOYSA-N
XLogP5.14
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 55.14
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-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146485111) is N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCc2coc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is YKVZCOACCXNDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O5S/c1-24(2,18-12-16(14-27)22(21(26)13-18)33-11-9-25)17-4-6-20(7-5-17)32-10-8-19-15-34-23(28-19)29-35(3,30)31/h4-7,12-13,15H,8-11H2,1-3H3,(H,28,29).
What are the key properties of N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 538.45 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146485111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).