N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide

C16H18ClN3O3S — CID 90730536

IUPACN-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NN2CC3C4=CCC(C4)C3C2)ccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h1,3-4,6,10,12-13H,2,5,7-8H2,(H,19,21)(H2,18,22,23)
InChIKeyKRJJJJXUNNQRSN-UHFFFAOYSA-N
MW367.86 g/mol
LogP1.53
Rot. Bonds3

About N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide

N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide (PubChem CID 90730536) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide.

Molecular Properties

Compound NameN-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide
PubChem CID90730536
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC NameN-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NN2CC3C4=CCC(C4)C3C2)ccc1Cl
InChIInChI=1S/C16H18ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h1,3-4,6,10,12-13H,2,5,7-8H2,(H,19,21)(H2,18,22,23)
InChIKeyKRJJJJXUNNQRSN-UHFFFAOYSA-N
XLogP1.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 51.53
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 N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide?
The IUPAC name of N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide (CID 90730536) is N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide.
What is the SMILES notation for N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide?
The canonical SMILES for N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NN2CC3C4=CCC(C4)C3C2)ccc1Cl.
What is the InChIKey of N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide?
The InChIKey is KRJJJJXUNNQRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c17-14-4-3-11(6-15(14)24(18,22)23)16(21)19-20-7-12-9-1-2-10(5-9)13(12)8-20/h1,3-4,6,10,12-13H,2,5,7-8H2,(H,19,21)(H2,18,22,23).
What are the key properties of N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide?
N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide has a molecular weight of 367.86 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azatricyclo[5.2.1.02,6]dec-1(9)-en-4-yl)-4-chloro-3-sulfamoylbenzamide is sourced from PubChem (CID 90730536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).