3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C18H20F3N3O5S2 — CID 55879590

IUPAC3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O5S2/c1-12(2)23-30(26,27)15-8-6-14(7-9-15)24-31(28,29)16-5-3-4-13(10-16)17(25)22-11-18(19,20)21/h3-10,12,23-24H,11H2,1-2H3,(H,22,25)
InChIKeyJIPYXWSXZJUTQM-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.47
Rot. Bonds8

About 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55879590) has the molecular formula C18H20F3N3O5S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55879590
Molecular FormulaC18H20F3N3O5S2
Molecular Weight479.50 g/mol
Exact Mass479.08
IUPAC Name3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O5S2/c1-12(2)23-30(26,27)15-8-6-14(7-9-15)24-31(28,29)16-5-3-4-13(10-16)17(25)22-11-18(19,20)21/h3-10,12,23-24H,11H2,1-2H3,(H,22,25)
InChIKeyJIPYXWSXZJUTQM-UHFFFAOYSA-N
XLogP2.47
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
3-[(6-methoxy-3-pyridinyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 47062724
3-[(1-amino-4-methylpentan-2-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119983448
3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55896598
3-(propan-2-ylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 26887138
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 52699404
3-[(4-ethoxyphenyl)sulfamoyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 55932643
3-(propan-2-ylsulfamoyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26698538
3-(tribromomethylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18717059
3-[(2-amino-1-cyclopropylethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119987032
3-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60532880
N-(2-amino-2-methylpropyl)-3-[(4-methylphenyl)sulfamoyl]benzamide;hydrochloride
CID 119628934

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 55879590) is 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)cc1.
What is the InChIKey of 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is JIPYXWSXZJUTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S2/c1-12(2)23-30(26,27)15-8-6-14(7-9-15)24-31(28,29)16-5-3-4-13(10-16)17(25)22-11-18(19,20)21/h3-10,12,23-24H,11H2,1-2H3,(H,22,25).
What are the key properties of 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 479.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55879590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).