N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide

C21H15N3O4S2 — CID 167784843

IUPACN-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide
SMILESC#CCOc1ccccc1-c1noc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)n1
InChIInChI=1S/C21H15N3O4S2/c1-2-13-27-18-7-4-3-6-17(18)20-22-21(28-23-20)15-9-11-16(12-10-15)24-30(25,26)19-8-5-14-29-19/h1,3-12,14,24H,13H2
InChIKeyPEQYRAYBILQEAE-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide

N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide (PubChem CID 167784843) has the molecular formula C21H15N3O4S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide
PubChem CID167784843
Molecular FormulaC21H15N3O4S2
Molecular Weight437.50 g/mol
Exact Mass437.05
IUPAC NameN-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide
SMILESC#CCOc1ccccc1-c1noc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)n1
InChIInChI=1S/C21H15N3O4S2/c1-2-13-27-18-7-4-3-6-17(18)20-22-21(28-23-20)15-9-11-16(12-10-15)24-30(25,26)19-8-5-14-29-19/h1,3-12,14,24H,13H2
InChIKeyPEQYRAYBILQEAE-UHFFFAOYSA-N
XLogP4.28
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-sulfonamide
CID 46380533
N-[4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-sulfonamide
CID 46380535
N-[4-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-sulfonamide
CID 46380546
N-[4-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-sulfonamide
CID 46380545
N-[4-[3-[2-[4-(trifluoromethoxy)anilino]-4-pyridinyl]-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide
CID 162620900
N-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzenesulfonamide
CID 4897163
2-[2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]phenoxy]-N-phenylacetamide
CID 45032585
3-(2-ethoxyphenyl)-5-(1-thiophen-2-ylsulfonylpiperidin-4-yl)-1,2,4-oxadiazole
CID 27655967
5-(4-fluorophenyl)-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 102429088
N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiophene-2-sulfonamide
CID 53278309
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203267
N-[(2-methoxyphenyl)methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 15997618

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide (CID 167784843) is N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide is C#CCOc1ccccc1-c1noc(-c2ccc(NS(=O)(=O)c3cccs3)cc2)n1.
What is the InChIKey of N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide?
The InChIKey is PEQYRAYBILQEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4S2/c1-2-13-27-18-7-4-3-6-17(18)20-22-21(28-23-20)15-9-11-16(12-10-15)24-30(25,26)19-8-5-14-29-19/h1,3-12,14,24H,13H2.
What are the key properties of N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide?
N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide has a molecular weight of 437.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-prop-2-ynoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]thiophene-2-sulfonamide is sourced from PubChem (CID 167784843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).