1-methyl-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]imidazole-4-sulfonamide

C22H18N6O3S — CID 53310400

IUPAC1-methyl-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]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)c1
InChIInChI=1S/C22H18N6O3S/c1-27-12-21(24-13-27)32(30,31)26-17-5-3-14-4-6-20-19(22(29)18(14)8-17)7-15(9-23-20)16-10-25-28(2)11-16/h3-13,26H,1-2H3
InChIKeyCIWWMNHAJAUGHN-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.68
Rot. Bonds4

About 1-methyl-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]imidazole-4-sulfonamide

1-methyl-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]imidazole-4-sulfonamide (PubChem CID 53310400) has the molecular formula C22H18N6O3S and a molecular weight of 446.49 g/mol. Its IUPAC name is 1-methyl-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]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-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]imidazole-4-sulfonamide
PubChem CID53310400
Molecular FormulaC22H18N6O3S
Molecular Weight446.49 g/mol
Exact Mass446.12
IUPAC Name1-methyl-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]imidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)c1
InChIInChI=1S/C22H18N6O3S/c1-27-12-21(24-13-27)32(30,31)26-17-5-3-14-4-6-20-19(22(29)18(14)8-17)7-15(9-23-20)16-10-25-28(2)11-16/h3-13,26H,1-2H3
InChIKeyCIWWMNHAJAUGHN-UHFFFAOYSA-N
XLogP2.68
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-methyl-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]imidazole-4-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-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]imidazole-4-sulfonamide?
The IUPAC name of 1-methyl-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]imidazole-4-sulfonamide (CID 53310400) is 1-methyl-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]imidazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-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]imidazole-4-sulfonamide?
The canonical SMILES for 1-methyl-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]imidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)c1.
What is the InChIKey of 1-methyl-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]imidazole-4-sulfonamide?
The InChIKey is CIWWMNHAJAUGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3S/c1-27-12-21(24-13-27)32(30,31)26-17-5-3-14-4-6-20-19(22(29)18(14)8-17)7-15(9-23-20)16-10-25-28(2)11-16/h3-13,26H,1-2H3.
What are the key properties of 1-methyl-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]imidazole-4-sulfonamide?
1-methyl-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]imidazole-4-sulfonamide has a molecular weight of 446.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-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]imidazole-4-sulfonamide is sourced from PubChem (CID 53310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).