N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide

C19H20N2O3S — CID 142261891

IUPACN-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
SMILESCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4
InChIInChI=1S/C19H20N2O3S/c1-3-10-21(4-2)25(23,24)16-9-8-15-18-14(16)11-12-6-5-7-13(17(12)18)19(22)20-15/h5-9H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyQIGCSJHDMKNNAV-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.01
Rot. Bonds5

About N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide

N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide (PubChem CID 142261891) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide.

Molecular Properties

Compound NameN-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
PubChem CID142261891
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC NameN-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide
SMILESCCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4
InChIInChI=1S/C19H20N2O3S/c1-3-10-21(4-2)25(23,24)16-9-8-15-18-14(16)11-12-6-5-7-13(17(12)18)19(22)20-15/h5-9H,3-4,10-11H2,1-2H3,(H,20,22)
InChIKeyQIGCSJHDMKNNAV-UHFFFAOYSA-N
XLogP3.01
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The IUPAC name of N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide (CID 142261891) is N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide.
What is the SMILES notation for N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The canonical SMILES for N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide is CCCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)c3cccc4c3c2c1C4.
What is the InChIKey of N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
The InChIKey is QIGCSJHDMKNNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-3-10-21(4-2)25(23,24)16-9-8-15-18-14(16)11-12-6-5-7-13(17(12)18)19(22)20-15/h5-9H,3-4,10-11H2,1-2H3,(H,20,22).
What are the key properties of N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide?
N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide has a molecular weight of 356.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-oxo-N-propyl-6-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),8,10,12-hexaene-2-sulfonamide is sourced from PubChem (CID 142261891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).