3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide

C12H12ClN3O4S — CID 9186384

IUPAC3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1)c1nnc(S(C)(=O)=O)o1
InChIInChI=1S/C12H12ClN3O4S/c1-7(11-15-16-12(20-11)21(2,18)19)14-10(17)8-4-3-5-9(13)6-8/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1
InChIKeyMHTDYOFEENVODG-ZETCQYMHSA-N
MW329.77 g/mol
LogP1.62
Rot. Bonds4

About 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide

3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide (PubChem CID 9186384) has the molecular formula C12H12ClN3O4S and a molecular weight of 329.77 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
PubChem CID9186384
Molecular FormulaC12H12ClN3O4S
Molecular Weight329.77 g/mol
Exact Mass329.02
IUPAC Name3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc(Cl)c1)c1nnc(S(C)(=O)=O)o1
InChIInChI=1S/C12H12ClN3O4S/c1-7(11-15-16-12(20-11)21(2,18)19)14-10(17)8-4-3-5-9(13)6-8/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1
InChIKeyMHTDYOFEENVODG-ZETCQYMHSA-N
XLogP1.62
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 9186371
3-chloro-N-propan-2-ylbenzamide
CID 669184
N-(1-amino-1-oxopropan-2-yl)-3-chlorobenzamide
CID 54104367
3-chloro-N-[(2S)-4-methylsulfonylbutan-2-yl]benzamide
CID 70987923
3-chloro-N-[(1S)-3-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butyl]benzenesulfonamide
CID 9187200
3-chloro-N-(3-oxobutan-2-yl)benzamide
CID 64997142
N-(4-amino-3-methyl-4-oxobutan-2-yl)-3-chlorobenzamide
CID 70989888
3,4-dimethyl-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)-2-phenylethyl]benzamide
CID 9185494
3-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247608
3-chloro-N-[(2S)-3-hydroxybut-3-en-2-yl]benzamide
CID 145361374
3-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 46487521
4-fluoro-N-[(1S)-3-methyl-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)butyl]benzamide
CID 9187332

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide (CID 9186384) is 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide is C[C@H](NC(=O)c1cccc(Cl)c1)c1nnc(S(C)(=O)=O)o1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide?
The InChIKey is MHTDYOFEENVODG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12ClN3O4S/c1-7(11-15-16-12(20-11)21(2,18)19)14-10(17)8-4-3-5-9(13)6-8/h3-7H,1-2H3,(H,14,17)/t7-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide?
3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide has a molecular weight of 329.77 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(5-methylsulfonyl-1,3,4-oxadiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 9186384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).