(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

C21H23ClN4O5S — CID 100523199

IUPAC(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H23ClN4O5S/c1-14(30-16-11-9-15(10-12-16)26(3)32(4,28)29)21(27)25(2)13-19-23-20(24-31-19)17-7-5-6-8-18(17)22/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyZYYYEUXVMHWRRT-AWEZNQCLSA-N
MW478.96 g/mol
LogP3.21
Rot. Bonds8

About (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (PubChem CID 100523199) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
PubChem CID100523199
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC Name(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C21H23ClN4O5S/c1-14(30-16-11-9-15(10-12-16)26(3)32(4,28)29)21(27)25(2)13-19-23-20(24-31-19)17-7-5-6-8-18(17)22/h5-12,14H,13H2,1-4H3/t14-/m0/s1
InChIKeyZYYYEUXVMHWRRT-AWEZNQCLSA-N
XLogP3.21
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 97267523
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 133262004
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133202545
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(N-methylsulfonylanilino)propanamide
CID 132674600
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874769
(2R)-N-ethyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 100742857
2-(2-chlorophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132661581
(2S)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenoxypropanamide
CID 8874773
(2R)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 97498518
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133200424
(2R)-N-[(4-methoxyphenyl)methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100581501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The IUPAC name of (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (CID 100523199) is (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The canonical SMILES for (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)N(C)Cc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The InChIKey is ZYYYEUXVMHWRRT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-14(30-16-11-9-15(10-12-16)26(3)32(4,28)29)21(27)25(2)13-19-23-20(24-31-19)17-7-5-6-8-18(17)22/h5-12,14H,13H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide has a molecular weight of 478.96 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is sourced from PubChem (CID 100523199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).