N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide

C21H23N5O4S — CID 46225765

IUPACN-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide
SMILESO=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12
InChIInChI=1S/C21H23N5O4S/c27-21-17-5-2-1-4-16(17)19-20(24-21)26-9-6-15(14-18(26)23-19)31(28,29)22-7-3-8-25-10-12-30-13-11-25/h1-2,4-6,9,14,22H,3,7-8,10-13H2,(H,24,27)
InChIKeyHJPDEFDJLREYSZ-UHFFFAOYSA-N
MW441.51 g/mol
LogP1.33
Rot. Bonds6

About N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide

N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide (PubChem CID 46225765) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide
PubChem CID46225765
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide
SMILESO=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12
InChIInChI=1S/C21H23N5O4S/c27-21-17-5-2-1-4-16(17)19-20(24-21)26-9-6-15(14-18(26)23-19)31(28,29)22-7-3-8-25-10-12-30-13-11-25/h1-2,4-6,9,14,22H,3,7-8,10-13H2,(H,24,27)
InChIKeyHJPDEFDJLREYSZ-UHFFFAOYSA-N
XLogP1.33
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide (CID 46225765) is N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide is O=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide?
The InChIKey is HJPDEFDJLREYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c27-21-17-5-2-1-4-16(17)19-20(24-21)26-9-6-15(14-18(26)23-19)31(28,29)22-7-3-8-25-10-12-30-13-11-25/h1-2,4-6,9,14,22H,3,7-8,10-13H2,(H,24,27).
What are the key properties of N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide?
N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide has a molecular weight of 441.51 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-8-oxo-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaene-14-sulfonamide is sourced from PubChem (CID 46225765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).