4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide

C21H21ClN4O4S — CID 2158895

IUPAC4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H21ClN4O4S/c22-18-8-4-3-7-17(18)20-24-25-21(30-20)23-19(27)15-9-11-16(12-10-15)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-14H2,(H,23,25,27)
InChIKeyOEGKZHICPGKSSX-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.21
Rot. Bonds5

About 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide

4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 2158895) has the molecular formula C21H21ClN4O4S and a molecular weight of 460.94 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID2158895
Molecular FormulaC21H21ClN4O4S
Molecular Weight460.94 g/mol
Exact Mass460.10
IUPAC Name4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H21ClN4O4S/c22-18-8-4-3-7-17(18)20-24-25-21(30-20)23-19(27)15-9-11-16(12-10-15)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-14H2,(H,23,25,27)
InChIKeyOEGKZHICPGKSSX-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 2158895) is 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is OEGKZHICPGKSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4S/c22-18-8-4-3-7-17(18)20-24-25-21(30-20)23-19(27)15-9-11-16(12-10-15)31(28,29)26-13-5-1-2-6-14-26/h3-4,7-12H,1-2,5-6,13-14H2,(H,23,25,27).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide?
4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 460.94 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 2158895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).