1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide

C20H21ClN4O4S — CID 3236872

IUPAC1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C20H21ClN4O4S/c21-16-6-4-14(5-7-16)8-11-22-20(26)15-9-12-25(13-10-15)30(27,28)18-3-1-2-17-19(18)24-29-23-17/h1-7,15H,8-13H2,(H,22,26)
InChIKeyXYOPYBDQASLUFP-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.64
Rot. Bonds6

About 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide

1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 3236872) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
PubChem CID3236872
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIInChI=1S/C20H21ClN4O4S/c21-16-6-4-14(5-7-16)8-11-22-20(26)15-9-12-25(13-10-15)30(27,28)18-3-1-2-17-19(18)24-29-23-17/h1-7,15H,8-13H2,(H,22,26)
InChIKeyXYOPYBDQASLUFP-UHFFFAOYSA-N
XLogP2.64
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide (CID 3236872) is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide?
The InChIKey is XYOPYBDQASLUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c21-16-6-4-14(5-7-16)8-11-22-20(26)15-9-12-25(13-10-15)30(27,28)18-3-1-2-17-19(18)24-29-23-17/h1-7,15H,8-13H2,(H,22,26).
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide?
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 3236872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).