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

C13H16ClN3O3S — CID 131927054

IUPAC3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCCc1noc(C(C)NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIInChI=1S/C13H16ClN3O3S/c1-4-12-15-13(20-16-12)9(3)17-21(18,19)11-7-5-6-10(14)8(11)2/h5-7,9,17H,4H2,1-3H3
InChIKeyBKZBXVGCIIBHDQ-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.63
Rot. Bonds5

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

3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide (PubChem CID 131927054) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide
PubChem CID131927054
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide
SMILESCCc1noc(C(C)NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIInChI=1S/C13H16ClN3O3S/c1-4-12-15-13(20-16-12)9(3)17-21(18,19)11-7-5-6-10(14)8(11)2/h5-7,9,17H,4H2,1-3H3
InChIKeyBKZBXVGCIIBHDQ-UHFFFAOYSA-N
XLogP2.63
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]ethanamine
CID 86922549
N-[1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylbenzenesulfonamide
CID 17101563
N-[(1R)-1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propane-1-sulfonamide
CID 97212046
3-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methylbenzenesulfonamide
CID 65314246
3-[(3-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361690
3-chloro-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-2-methylbenzenesulfonamide
CID 131909514
4-chloro-N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120866044
2,3-dichloro-N-[(1R)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 40673104
4-[(1S)-1-[[(1S)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]amino]ethyl]-N-methylbenzenesulfonamide
CID 97333724
(2R)-2-[(3-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010898
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
N-(2-aminopropyl)-3-chloro-2-methylbenzenesulfonamide
CID 63731915

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide (CID 131927054) is 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide is CCc1noc(C(C)NS(=O)(=O)c2cccc(Cl)c2C)n1.
What is the InChIKey of 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is BKZBXVGCIIBHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-4-12-15-13(20-16-12)9(3)17-21(18,19)11-7-5-6-10(14)8(11)2/h5-7,9,17H,4H2,1-3H3.
What are the key properties of 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide?
3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 329.81 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 131927054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).