2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

C22H20F4N2O5S2 — CID 150717777

IUPAC2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESO=C(NC12CC(C(F)(F)F)(C1)C2)c1ccc(F)cc1NS(=O)(=O)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C22H20F4N2O5S2/c23-13-1-8-17(19(29)27-21-10-20(11-21,12-21)22(24,25)26)18(9-13)28-35(32,33)16-6-4-15(5-7-16)34(30,31)14-2-3-14/h1,4-9,14,28H,2-3,10-12H2,(H,27,29)
InChIKeyJPFVFKPIWSHXAH-UHFFFAOYSA-N
MW532.54 g/mol
LogP3.78
Rot. Bonds7

About 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide

2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 150717777) has the molecular formula C22H20F4N2O5S2 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID150717777
Molecular FormulaC22H20F4N2O5S2
Molecular Weight532.54 g/mol
Exact Mass532.07
IUPAC Name2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESO=C(NC12CC(C(F)(F)F)(C1)C2)c1ccc(F)cc1NS(=O)(=O)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C22H20F4N2O5S2/c23-13-1-8-17(19(29)27-21-10-20(11-21,12-21)22(24,25)26)18(9-13)28-35(32,33)16-6-4-15(5-7-16)34(30,31)14-2-3-14/h1,4-9,14,28H,2-3,10-12H2,(H,27,29)
InChIKeyJPFVFKPIWSHXAH-UHFFFAOYSA-N
XLogP3.78
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide (CID 150717777) is 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is O=C(NC12CC(C(F)(F)F)(C1)C2)c1ccc(F)cc1NS(=O)(=O)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is JPFVFKPIWSHXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O5S2/c23-13-1-8-17(19(29)27-21-10-20(11-21,12-21)22(24,25)26)18(9-13)28-35(32,33)16-6-4-15(5-7-16)34(30,31)14-2-3-14/h1,4-9,14,28H,2-3,10-12H2,(H,27,29).
What are the key properties of 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide?
2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 532.54 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylsulfonylphenyl)sulfonylamino]-4-fluoro-N-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 150717777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).