5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide

C20H20FN5O6S2 — CID 170354457

IUPAC5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(OC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5O6S2/c1-33(28,29)25-20(27)18-8-15(32-16-9-22-10-16)6-7-19(18)24-34(30,31)17-11-23-26(12-17)14-4-2-13(21)3-5-14/h2-8,11-12,16,22,24H,9-10H2,1H3,(H,25,27)
InChIKeyWAIRBUHNSSLUIF-UHFFFAOYSA-N
MW509.54 g/mol
LogP0.85
Rot. Bonds8

About 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide

5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide (PubChem CID 170354457) has the molecular formula C20H20FN5O6S2 and a molecular weight of 509.54 g/mol. Its IUPAC name is 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
PubChem CID170354457
Molecular FormulaC20H20FN5O6S2
Molecular Weight509.54 g/mol
Exact Mass509.08
IUPAC Name5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(OC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H20FN5O6S2/c1-33(28,29)25-20(27)18-8-15(32-16-9-22-10-16)6-7-19(18)24-34(30,31)17-11-23-26(12-17)14-4-2-13(21)3-5-14/h2-8,11-12,16,22,24H,9-10H2,1H3,(H,25,27)
InChIKeyWAIRBUHNSSLUIF-UHFFFAOYSA-N
XLogP0.85
TPSA148.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide?
The IUPAC name of 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide (CID 170354457) is 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide?
The canonical SMILES for 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(OC2CNC2)ccc1NS(=O)(=O)c1cnn(-c2ccc(F)cc2)c1.
What is the InChIKey of 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide?
The InChIKey is WAIRBUHNSSLUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O6S2/c1-33(28,29)25-20(27)18-8-15(32-16-9-22-10-16)6-7-19(18)24-34(30,31)17-11-23-26(12-17)14-4-2-13(21)3-5-14/h2-8,11-12,16,22,24H,9-10H2,1H3,(H,25,27).
What are the key properties of 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide?
5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide has a molecular weight of 509.54 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yloxy)-2-[[1-(4-fluorophenyl)pyrazol-4-yl]sulfonylamino]-N-methylsulfonylbenzamide is sourced from PubChem (CID 170354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).