N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

C17H25N5O3S — CID 120960291

IUPACN-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCN1CCNCC1c1noc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1
InChIInChI=1S/C17H25N5O3S/c1-17(2,3)21-26(23,24)13-7-5-12(6-8-13)16-19-15(20-25-16)14-11-18-9-10-22(14)4/h5-8,14,18,21H,9-11H2,1-4H3
InChIKeyDFHJMZPSEKQTHQ-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.39
Rot. Bonds4

About N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide

N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (PubChem CID 120960291) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
PubChem CID120960291
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC NameN-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
SMILESCN1CCNCC1c1noc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1
InChIInChI=1S/C17H25N5O3S/c1-17(2,3)21-26(23,24)13-7-5-12(6-8-13)16-19-15(20-25-16)14-11-18-9-10-22(14)4/h5-8,14,18,21H,9-11H2,1-4H3
InChIKeyDFHJMZPSEKQTHQ-UHFFFAOYSA-N
XLogP1.39
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide (CID 120960291) is N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is CN1CCNCC1c1noc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)n1.
What is the InChIKey of N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
The InChIKey is DFHJMZPSEKQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-17(2,3)21-26(23,24)13-7-5-12(6-8-13)16-19-15(20-25-16)14-11-18-9-10-22(14)4/h5-8,14,18,21H,9-11H2,1-4H3.
What are the key properties of N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide?
N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide has a molecular weight of 379.49 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 120960291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).