N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C21H21ClN4O4S — CID 3242438

IUPACN-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1
InChIInChI=1S/C21H21ClN4O4S/c1-14-5-4-12-26(13-14)31(28,29)16-10-8-15(9-11-16)19(27)23-21-25-24-20(30-21)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,25,27)
InChIKeyNHYJSKJPUUTARH-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.06
Rot. Bonds5

About N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3242438) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3242438
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC NameN-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1
InChIInChI=1S/C21H21ClN4O4S/c1-14-5-4-12-26(13-14)31(28,29)16-10-8-15(9-11-16)19(27)23-21-25-24-20(30-21)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,25,27)
InChIKeyNHYJSKJPUUTARH-UHFFFAOYSA-N
XLogP4.06
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 3242438) is N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccccc4Cl)o3)cc2)C1.
What is the InChIKey of N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is NHYJSKJPUUTARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c1-14-5-4-12-26(13-14)31(28,29)16-10-8-15(9-11-16)19(27)23-21-25-24-20(30-21)17-6-2-3-7-18(17)22/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,23,25,27).
What are the key properties of N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 460.94 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3242438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).