N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

C22H22ClN3O5S — CID 146520845

IUPACN-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C22H22ClN3O5S/c1-22(2,16-9-14(11-24)20(29-3)19(23)10-16)15-5-7-18(8-6-15)30-12-17-13-31-21(25-17)26-32(4,27)28/h5-10,13H,12H2,1-4H3,(H,25,26)
InChIKeySNMYVQCQUORIKG-UHFFFAOYSA-N
MW475.95 g/mol
LogP4.48
Rot. Bonds8

About N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide

N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (PubChem CID 146520845) has the molecular formula C22H22ClN3O5S and a molecular weight of 475.95 g/mol. Its IUPAC name is N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
PubChem CID146520845
Molecular FormulaC22H22ClN3O5S
Molecular Weight475.95 g/mol
Exact Mass475.10
IUPAC NameN-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
SMILESCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N
InChIInChI=1S/C22H22ClN3O5S/c1-22(2,16-9-14(11-24)20(29-3)19(23)10-16)15-5-7-18(8-6-15)30-12-17-13-31-21(25-17)26-32(4,27)28/h5-10,13H,12H2,1-4H3,(H,25,26)
InChIKeySNMYVQCQUORIKG-UHFFFAOYSA-N
XLogP4.48
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]propane-2-sulfonamide
CID 146521675
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-propan-2-ylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146521681
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-[4-[1-[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146484413
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
5-[2-[4-[(2-Amino-1,3-oxazol-4-yl)methoxy]phenyl]-4-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]-4-[4-[(5-ethoxy-2-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]pentan-2-yl]-3-chloro-2-(2-chloroethoxy)benzonitrile
CID 146520282
N-[4-[[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146520285
N-[4-[2-[4-[2-[3-chloro-4-(3-chloropropoxy)-5-cyanophenyl]propan-2-yl]phenyl]ethyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146520315
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]ethanesulfonamide
CID 146520558
N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyano-5-methylphenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]acetamide
CID 146520819
N-[4-[[4-[2-[4-(2-chloroethoxy)-3-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146520831
N-[4-[[4-[2-[3-chloro-4-(1-chloropropan-2-yloxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide
CID 146521671

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide (CID 146520845) is N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is COc1c(Cl)cc(C(C)(C)c2ccc(OCc3coc(NS(C)(=O)=O)n3)cc2)cc1C#N.
What is the InChIKey of N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
The InChIKey is SNMYVQCQUORIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O5S/c1-22(2,16-9-14(11-24)20(29-3)19(23)10-16)15-5-7-18(8-6-15)30-12-17-13-31-21(25-17)26-32(4,27)28/h5-10,13H,12H2,1-4H3,(H,25,26).
What are the key properties of N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide?
N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide has a molecular weight of 475.95 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-(3-chloro-5-cyano-4-methoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-2-yl]methanesulfonamide is sourced from PubChem (CID 146520845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).