(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate

C17H17N3O5S2 — CID 30591354

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)c1noc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C17H17N3O5S2/c1-11(2)16-18-14(25-19-16)10-24-17(21)12-6-3-4-7-13(12)20-27(22,23)15-8-5-9-26-15/h3-9,11,20H,10H2,1-2H3
InChIKeyDLCAXWAONJHXNQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.41
Rot. Bonds7

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate (PubChem CID 30591354) has the molecular formula C17H17N3O5S2 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
PubChem CID30591354
Molecular FormulaC17H17N3O5S2
Molecular Weight407.47 g/mol
Exact Mass407.06
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate
SMILESCC(C)c1noc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n1
InChIInChI=1S/C17H17N3O5S2/c1-11(2)16-18-14(25-19-16)10-24-17(21)12-6-3-4-7-13(12)20-27(22,23)15-8-5-9-26-15/h3-9,11,20H,10H2,1-2H3
InChIKeyDLCAXWAONJHXNQ-UHFFFAOYSA-N
XLogP3.41
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
(2-amino-2-oxoethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620159
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 7371081
butyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 18157559
2-benzoyloxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30906041
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2620113
2-phenoxyethyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16595121
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 2-(thiophen-2-ylsulfonylamino)benzoate
CID 30137420
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
2-(thiophen-2-ylsulfonylamino)benzamide
CID 769135
(2-oxo-2-phenothiazin-10-ylethyl) 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2385509
[2-(4-chlorophenyl)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 2380169

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate (CID 30591354) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate is CC(C)c1noc(COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)n1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
The InChIKey is DLCAXWAONJHXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S2/c1-11(2)16-18-14(25-19-16)10-24-17(21)12-6-3-4-7-13(12)20-27(22,23)15-8-5-9-26-15/h3-9,11,20H,10H2,1-2H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(thiophen-2-ylsulfonylamino)benzoate is sourced from PubChem (CID 30591354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).