N-[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]azetidine-1-sulfonamide

C21H19N5O3S — CID 53310978

IUPACN-[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]azetidine-1-sulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C21H19N5O3S/c1-25-13-16(12-23-25)15-9-19-20(22-11-15)6-4-14-3-5-17(10-18(14)21(19)27)24-30(28,29)26-7-2-8-26/h3-6,9-13,24H,2,7-8H2,1H3
InChIKeyLZIMGNJOIGBJMI-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.51
Rot. Bonds4

About N-[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]azetidine-1-sulfonamide

N-[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]azetidine-1-sulfonamide (PubChem CID 53310978) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[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]azetidine-1-sulfonamide.

Molecular Properties

Compound NameN-[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]azetidine-1-sulfonamide
PubChem CID53310978
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[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]azetidine-1-sulfonamide
SMILESCn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1
InChIInChI=1S/C21H19N5O3S/c1-25-13-16(12-23-25)15-9-19-20(22-11-15)6-4-14-3-5-17(10-18(14)21(19)27)24-30(28,29)26-7-2-8-26/h3-6,9-13,24H,2,7-8H2,1H3
InChIKeyLZIMGNJOIGBJMI-UHFFFAOYSA-N
XLogP2.51
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[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]azetidine-1-sulfonamide?
The IUPAC name of N-[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]azetidine-1-sulfonamide (CID 53310978) is N-[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]azetidine-1-sulfonamide.
What is the SMILES notation for N-[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]azetidine-1-sulfonamide?
The canonical SMILES for N-[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]azetidine-1-sulfonamide is Cn1cc(-c2cnc3ccc4ccc(NS(=O)(=O)N5CCC5)cc4c(=O)c3c2)cn1.
What is the InChIKey of N-[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]azetidine-1-sulfonamide?
The InChIKey is LZIMGNJOIGBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-25-13-16(12-23-25)15-9-19-20(22-11-15)6-4-14-3-5-17(10-18(14)21(19)27)24-30(28,29)26-7-2-8-26/h3-6,9-13,24H,2,7-8H2,1H3.
What are the key properties of N-[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]azetidine-1-sulfonamide?
N-[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]azetidine-1-sulfonamide has a molecular weight of 421.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]azetidine-1-sulfonamide is sourced from PubChem (CID 53310978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).