(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate

C16H14ClN3O5S2 — CID 46805218

IUPAC(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C16H14ClN3O5S2/c17-11-3-1-4-12(9-11)27(22,23)18-7-6-15(21)24-10-14-19-16(20-25-14)13-5-2-8-26-13/h1-5,8-9,18H,6-7,10H2
InChIKeyDZSQJCPFBNJDMO-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.86
Rot. Bonds8

About (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate (PubChem CID 46805218) has the molecular formula C16H14ClN3O5S2 and a molecular weight of 427.89 g/mol. Its IUPAC name is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
PubChem CID46805218
Molecular FormulaC16H14ClN3O5S2
Molecular Weight427.89 g/mol
Exact Mass427.01
IUPAC Name(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
SMILESO=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCc1nc(-c2cccs2)no1
InChIInChI=1S/C16H14ClN3O5S2/c17-11-3-1-4-12(9-11)27(22,23)18-7-6-15(21)24-10-14-19-16(20-25-14)13-5-2-8-26-13/h1-5,8-9,18H,6-7,10H2
InChIKeyDZSQJCPFBNJDMO-UHFFFAOYSA-N
XLogP2.86
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 43033404
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 24686770
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 43039120
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-amino-5-chlorobenzoate
CID 18138336
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2-hydroxybenzoate
CID 18171316
(4-fluorophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982280
(4-bromophenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 42982279
3-chloro-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 9086680
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetate
CID 55373876
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
3-chloro-N-[2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzenesulfonamide
CID 110322551
(5-acetyl-2-methoxyphenyl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035641

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate (CID 46805218) is (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate is O=C(CCNS(=O)(=O)c1cccc(Cl)c1)OCc1nc(-c2cccs2)no1.
What is the InChIKey of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is DZSQJCPFBNJDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S2/c17-11-3-1-4-12(9-11)27(22,23)18-7-6-15(21)24-10-14-19-16(20-25-14)13-5-2-8-26-13/h1-5,8-9,18H,6-7,10H2.
What are the key properties of (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate?
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 427.89 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46805218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).