3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide

C13H16ClN3O3S — CID 79557380

IUPAC3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide
SMILESCc1cc(-c2nnco2)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C13H16ClN3O3S/c1-9(6-14)7-21(18,19)17-12-4-3-11(5-10(12)2)13-16-15-8-20-13/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyZRXUSNSMSOFYRI-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.66
Rot. Bonds6

About 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide (PubChem CID 79557380) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide
PubChem CID79557380
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide
SMILESCc1cc(-c2nnco2)ccc1NS(=O)(=O)CC(C)CCl
InChIInChI=1S/C13H16ClN3O3S/c1-9(6-14)7-21(18,19)17-12-4-3-11(5-10(12)2)13-16-15-8-20-13/h3-5,8-9,17H,6-7H2,1-2H3
InChIKeyZRXUSNSMSOFYRI-UHFFFAOYSA-N
XLogP2.66
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]ethanesulfonamide
CID 64585706
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
2-methyl-N-(4-methylpentan-2-yl)-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43735645
(E)-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]-2-phenylethenesulfonamide
CID 75533186
2-amino-4-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]pentanamide
CID 43713909
2-bromo-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 63681213
4-[(3-chloro-2-methylpropyl)sulfonylamino]-N-ethyl-3-methylbenzamide
CID 79557547
N-(1-ethoxypropan-2-yl)-2-methyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 115929055
N-(5-bromo-2-methylphenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 79585550
3-chloro-N-(3-hydroxy-2,4-dimethylphenyl)-2-methylpropane-1-sulfonamide
CID 79585941
3-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-methylpropane-1-sulfonamide
CID 79583591
3-chloro-N-(2,5-dichloro-4-methylphenyl)-2-methylpropane-1-sulfonamide
CID 113445957

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide (CID 79557380) is 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide is Cc1cc(-c2nnco2)ccc1NS(=O)(=O)CC(C)CCl.
What is the InChIKey of 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide?
The InChIKey is ZRXUSNSMSOFYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-9(6-14)7-21(18,19)17-12-4-3-11(5-10(12)2)13-16-15-8-20-13/h3-5,8-9,17H,6-7H2,1-2H3.
What are the key properties of 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide has a molecular weight of 329.81 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-methyl-4-(1,3,4-oxadiazol-2-yl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 79557380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).