N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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

C24H24N4O5S — CID 25013522

IUPACN-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCC5COCCO5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C24H24N4O5S/c1-28-13-19(11-26-28)18-9-22-23(25-10-18)5-4-17-3-2-16(8-21(17)24(22)29)15-34(30,31)27-12-20-14-32-6-7-33-20/h2-5,8-11,13,20,27H,6-7,12,14-15H2,1H3
InChIKeyMQYWAVQWSXEFBN-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.98
Rot. Bonds6

About N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 25013522) has the molecular formula C24H24N4O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 CID25013522
Molecular FormulaC24H24N4O5S
Molecular Weight480.55 g/mol
Exact Mass480.15
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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
SMILESCn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCC5COCCO5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C24H24N4O5S/c1-28-13-19(11-26-28)18-9-22-23(25-10-18)5-4-17-3-2-16(8-21(17)24(22)29)15-34(30,31)27-12-20-14-32-6-7-33-20/h2-5,8-11,13,20,27H,6-7,12,14-15H2,1H3
InChIKeyMQYWAVQWSXEFBN-UHFFFAOYSA-N
XLogP1.98
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 25013522) is N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCC5COCCO5)cc4c(=O)c3c2)cn1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 MQYWAVQWSXEFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5S/c1-28-13-19(11-26-28)18-9-22-23(25-10-18)5-4-17-3-2-16(8-21(17)24(22)29)15-34(30,31)27-12-20-14-32-6-7-33-20/h2-5,8-11,13,20,27H,6-7,12,14-15H2,1H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 480.55 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-[5-(1-methylpyrazol-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 25013522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).