N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H19FN4O3S — CID 154863697

IUPACN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCc1ccc(F)c(-c2cc(NS(=O)(=O)c3cc4c5c(c3)CC(=O)N5CCC4)n[nH]2)c1
InChIInChI=1S/C21H19FN4O3S/c1-12-4-5-17(22)16(7-12)18-11-19(24-23-18)25-30(28,29)15-8-13-3-2-6-26-20(27)10-14(9-15)21(13)26/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,23,24,25)
InChIKeyUFRVNEBMXWOPGY-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.16
Rot. Bonds4

About N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 154863697) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID154863697
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESCc1ccc(F)c(-c2cc(NS(=O)(=O)c3cc4c5c(c3)CC(=O)N5CCC4)n[nH]2)c1
InChIInChI=1S/C21H19FN4O3S/c1-12-4-5-17(22)16(7-12)18-11-19(24-23-18)25-30(28,29)15-8-13-3-2-6-26-20(27)10-14(9-15)21(13)26/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,23,24,25)
InChIKeyUFRVNEBMXWOPGY-UHFFFAOYSA-N
XLogP3.16
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 154863697) is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is Cc1ccc(F)c(-c2cc(NS(=O)(=O)c3cc4c5c(c3)CC(=O)N5CCC4)n[nH]2)c1.
What is the InChIKey of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is UFRVNEBMXWOPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-12-4-5-17(22)16(7-12)18-11-19(24-23-18)25-30(28,29)15-8-13-3-2-6-26-20(27)10-14(9-15)21(13)26/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,23,24,25).
What are the key properties of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 154863697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).