N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide

C23H29N3O3S — CID 30154564

IUPACN-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C23H29N3O3S/c1-16(2)18-10-12-20(13-11-18)30(27,28)26(23(4,5)6)15-21-24-22(25-29-21)19-9-7-8-17(3)14-19/h7-14,16H,15H2,1-6H3
InChIKeyATOKDQUTMIJAFS-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.16
Rot. Bonds6

About N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide

N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 30154564) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID30154564
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1cccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1
InChIInChI=1S/C23H29N3O3S/c1-16(2)18-10-12-20(13-11-18)30(27,28)26(23(4,5)6)15-21-24-22(25-29-21)19-9-7-8-17(3)14-19/h7-14,16H,15H2,1-6H3
InChIKeyATOKDQUTMIJAFS-UHFFFAOYSA-N
XLogP5.16
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154570
N-[(2S)-butan-2-yl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154516
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 8874982
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N,4-di(propan-2-yl)benzenesulfonamide
CID 30154634
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 8836674
5-chloro-2-methoxy-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 30154205
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzenesulfonamide
CID 8874504
4-chloro-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzenesulfonamide
CID 95209114
3-ethyl-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-propan-2-ylurea
CID 6473563
N-cyclopentyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 30154753
3-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid;hydrochloride
CID 119911331
N-[5-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100606261

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide (CID 30154564) is N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide is Cc1cccc(-c2noc(CN(C(C)(C)C)S(=O)(=O)c3ccc(C(C)C)cc3)n2)c1.
What is the InChIKey of N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is ATOKDQUTMIJAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-16(2)18-10-12-20(13-11-18)30(27,28)26(23(4,5)6)15-21-24-22(25-29-21)19-9-7-8-17(3)14-19/h7-14,16H,15H2,1-6H3.
What are the key properties of N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide?
N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 427.57 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 30154564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).