1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

C18H22ClN5O3S — CID 86959809

IUPAC1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H22ClN5O3S/c1-11-16(12(2)24(22-11)18(3,4)5)28(25,26)20-10-15-21-17(23-27-15)13-6-8-14(19)9-7-13/h6-9,20H,10H2,1-5H3
InChIKeyKZWLUILHGVLJKB-UHFFFAOYSA-N
MW423.93 g/mol
LogP3.44
Rot. Bonds5

About 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide

1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (PubChem CID 86959809) has the molecular formula C18H22ClN5O3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
PubChem CID86959809
Molecular FormulaC18H22ClN5O3S
Molecular Weight423.93 g/mol
Exact Mass423.11
IUPAC Name1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H22ClN5O3S/c1-11-16(12(2)24(22-11)18(3,4)5)28(25,26)20-10-15-21-17(23-27-15)13-6-8-14(19)9-7-13/h6-9,20H,10H2,1-5H3
InChIKeyKZWLUILHGVLJKB-UHFFFAOYSA-N
XLogP3.44
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.93
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanesulfonamide
CID 4899070
2-bromo-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 86959824
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100608810
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 2991645
N-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfamoyl]phenyl]propanamide
CID 86959815
3,5-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 110322596
2-(4-chlorophenyl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 86958001
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 110293556
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-2-methylbut-3-en-2-ol
CID 24714972
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenyl)acetamide
CID 2997200
3,4-dimethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 110322874

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide (CID 86959809) is 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)NCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
The InChIKey is KZWLUILHGVLJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O3S/c1-11-16(12(2)24(22-11)18(3,4)5)28(25,26)20-10-15-21-17(23-27-15)13-6-8-14(19)9-7-13/h6-9,20H,10H2,1-5H3.
What are the key properties of 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide?
1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide has a molecular weight of 423.93 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 86959809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).