N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H22N4O6S — CID 3346875

IUPACN-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(OC)c1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C21H22N4O6S/c1-29-16-6-5-7-17(30-2)18(16)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)
InChIKeyBTTQTIAXHRBKOG-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.79
Rot. Bonds7

About N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 3346875) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID3346875
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC NameN-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1cccc(OC)c1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1
InChIInChI=1S/C21H22N4O6S/c1-29-16-6-5-7-17(30-2)18(16)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)
InChIKeyBTTQTIAXHRBKOG-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-(2,3-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4103271
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 5079667
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-methyl-1,3,4-oxadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 2051270
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43976686
N-[5-(7-ethoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 40957071
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 43976412
N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40956656
4-(dibutylsulfamoyl)-N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4046837
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41228458

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 3346875) is N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1cccc(OC)c1-c1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)o1.
What is the InChIKey of N-[5-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is BTTQTIAXHRBKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-29-16-6-5-7-17(30-2)18(16)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-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-(2,6-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-(2,6-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 3346875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).