4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide

C16H27N3O3S — CID 46881376

IUPAC4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
SMILESCC1CCN(CCCC(=O)NC2C=CC(S(N)(=O)=O)C=C2)CC1
InChIInChI=1S/C16H27N3O3S/c1-13-8-11-19(12-9-13)10-2-3-16(20)18-14-4-6-15(7-5-14)23(17,21)22/h4-7,13-15H,2-3,8-12H2,1H3,(H,18,20)(H2,17,21,22)
InChIKeyLLNCKVWNUUEEMF-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.77
Rot. Bonds6

About 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide

4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide (PubChem CID 46881376) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
PubChem CID46881376
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide
SMILESCC1CCN(CCCC(=O)NC2C=CC(S(N)(=O)=O)C=C2)CC1
InChIInChI=1S/C16H27N3O3S/c1-13-8-11-19(12-9-13)10-2-3-16(20)18-14-4-6-15(7-5-14)23(17,21)22/h4-7,13-15H,2-3,8-12H2,1H3,(H,18,20)(H2,17,21,22)
InChIKeyLLNCKVWNUUEEMF-UHFFFAOYSA-N
XLogP0.77
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide (CID 46881376) is 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide is CC1CCN(CCCC(=O)NC2C=CC(S(N)(=O)=O)C=C2)CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide?
The InChIKey is LLNCKVWNUUEEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-13-8-11-19(12-9-13)10-2-3-16(20)18-14-4-6-15(7-5-14)23(17,21)22/h4-7,13-15H,2-3,8-12H2,1H3,(H,18,20)(H2,17,21,22).
What are the key properties of 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide?
4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide has a molecular weight of 341.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-N-(4-sulfamoylcyclohexa-2,5-dien-1-yl)butanamide is sourced from PubChem (CID 46881376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).