N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H22N4O6S — CID 4103271

IUPACN-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1OC
InChIInChI=1S/C21H22N4O6S/c1-29-17-7-5-6-16(18(17)30-2)20-23-24-21(31-20)22-19(26)14-8-10-15(11-9-14)32(27,28)25-12-3-4-13-25/h5-11H,3-4,12-13H2,1-2H3,(H,22,24,26)
InChIKeyOQOVXZDWQKAGPH-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.79
Rot. Bonds7

About N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4103271) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4103271
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1OC
InChIInChI=1S/C21H22N4O6S/c1-29-17-7-5-6-16(18(17)30-2)20-23-24-21(31-20)22-19(26)14-8-10-15(11-9-14)32(27,28)25-12-3-4-13-25/h5-11H,3-4,12-13H2,1-2H3,(H,22,24,26)
InChIKeyOQOVXZDWQKAGPH-UHFFFAOYSA-N
XLogP2.79
TPSA123.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2158917
N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 3346875
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 5079667
4-[cyclohexyl(methyl)sulfamoyl]-N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3557609
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 18558661
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 2158980
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43976686
4-[(4,4-dimethyl-1,3-oxazolidin-3-yl)sulfonyl]-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 2158925
N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40957071
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41059634
N-(5-methyl-1,3,4-oxadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2051270
N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40956656

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4103271) is N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1OC.
What is the InChIKey of N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OQOVXZDWQKAGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-29-17-7-5-6-16(18(17)30-2)20-23-24-21(31-20)22-19(26)14-8-10-15(11-9-14)32(27,28)25-12-3-4-13-25/h5-11H,3-4,12-13H2,1-2H3,(H,22,24,26).
What are the key properties of N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 458.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4103271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).