N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C21H20N4O4S — CID 15981345

IUPACN-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCCO)c4)cc3c(=O)c2c1
InChIInChI=1S/C21H20N4O4S/c1-30(28,29)24-17-5-3-14-4-6-20-19(21(27)18(14)10-17)9-15(11-22-20)16-12-23-25(13-16)7-2-8-26/h3-6,9-13,24,26H,2,7-8H2,1H3
InChIKeyAPRGMOVSNMXBGW-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.37
Rot. Bonds6

About N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 15981345) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID15981345
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC NameN-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCCO)c4)cc3c(=O)c2c1
InChIInChI=1S/C21H20N4O4S/c1-30(28,29)24-17-5-3-14-4-6-20-19(21(27)18(14)10-17)9-15(11-22-20)16-12-23-25(13-16)7-2-8-26/h3-6,9-13,24,26H,2,7-8H2,1H3
InChIKeyAPRGMOVSNMXBGW-UHFFFAOYSA-N
XLogP2.37
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 15981345) is N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCCO)c4)cc3c(=O)c2c1.
What is the InChIKey of N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is APRGMOVSNMXBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c1-30(28,29)24-17-5-3-14-4-6-20-19(21(27)18(14)10-17)9-15(11-22-20)16-12-23-25(13-16)7-2-8-26/h3-6,9-13,24,26H,2,7-8H2,1H3.
What are the key properties of N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 15981345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).