1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide

C20H22N4O4S — CID 4290746

IUPAC1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1C
InChIInChI=1S/C20H22N4O4S/c1-13-6-7-16(12-14(13)2)21-20(25)15-8-10-24(11-9-15)29(26,27)18-5-3-4-17-19(18)23-28-22-17/h3-7,12,15H,8-11H2,1-2H3,(H,21,25)
InChIKeyRTMXJHGSXFEPBS-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.88
Rot. Bonds4

About 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide

1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide (PubChem CID 4290746) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
PubChem CID4290746
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1C
InChIInChI=1S/C20H22N4O4S/c1-13-6-7-16(12-14(13)2)21-20(25)15-8-10-24(11-9-15)29(26,27)18-5-3-4-17-19(18)23-28-22-17/h3-7,12,15H,8-11H2,1-2H3,(H,21,25)
InChIKeyRTMXJHGSXFEPBS-UHFFFAOYSA-N
XLogP2.88
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.88
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-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide (CID 4290746) is 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1C.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
The InChIKey is RTMXJHGSXFEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-6-7-16(12-14(13)2)21-20(25)15-8-10-24(11-9-15)29(26,27)18-5-3-4-17-19(18)23-28-22-17/h3-7,12,15H,8-11H2,1-2H3,(H,21,25).
What are the key properties of 1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide?
1-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide has a molecular weight of 414.49 g/mol, XLogP of 2.88, 4 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-(3,4-dimethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 4290746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).