4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide

C20H28N4O3S — CID 2998740

IUPAC4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1
InChIInChI=1S/C20H28N4O3S/c1-16-12-17(2)14-24(13-16)28(26,27)19-6-4-18(5-7-19)20(25)22-8-3-10-23-11-9-21-15-23/h4-7,9,11,15-17H,3,8,10,12-14H2,1-2H3,(H,22,25)
InChIKeyWGGOVHOLYQXTNQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.37
Rot. Bonds7

About 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide (PubChem CID 2998740) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
PubChem CID2998740
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1
InChIInChI=1S/C20H28N4O3S/c1-16-12-17(2)14-24(13-16)28(26,27)19-6-4-18(5-7-19)20(25)22-8-3-10-23-11-9-21-15-23/h4-7,9,11,15-17H,3,8,10,12-14H2,1-2H3,(H,22,25)
InChIKeyWGGOVHOLYQXTNQ-UHFFFAOYSA-N
XLogP2.37
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide?
The IUPAC name of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide (CID 2998740) is 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide.
What is the SMILES notation for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide?
The canonical SMILES for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCCn3ccnc3)cc2)C1.
What is the InChIKey of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide?
The InChIKey is WGGOVHOLYQXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-16-12-17(2)14-24(13-16)28(26,27)19-6-4-18(5-7-19)20(25)22-8-3-10-23-11-9-21-15-23/h4-7,9,11,15-17H,3,8,10,12-14H2,1-2H3,(H,22,25).
What are the key properties of 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide?
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide has a molecular weight of 404.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide is sourced from PubChem (CID 2998740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).