3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

C19H18BrF3N2O7S2 — CID 69166293

IUPAC3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)c1
InChIInChI=1S/C19H18BrF3N2O7S2/c20-13-4-5-17(16(11-13)32-19(21,22)23)33(28,29)24-14-6-8-25(9-7-14)34(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27)
InChIKeyBZERENIUBDUIJU-UHFFFAOYSA-N
MW587.39 g/mol
LogP3.18
Rot. Bonds7

About 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 69166293) has the molecular formula C19H18BrF3N2O7S2 and a molecular weight of 587.39 g/mol. Its IUPAC name is 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID69166293
Molecular FormulaC19H18BrF3N2O7S2
Molecular Weight587.39 g/mol
Exact Mass585.97
IUPAC Name3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)c1
InChIInChI=1S/C19H18BrF3N2O7S2/c20-13-4-5-17(16(11-13)32-19(21,22)23)33(28,29)24-14-6-8-25(9-7-14)34(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27)
InChIKeyBZERENIUBDUIJU-UHFFFAOYSA-N
XLogP3.18
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 24955649
5-bromo-N-(4-hydroxycyclohexyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 146411611
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
3-(azepan-1-ylsulfonyl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 24525410
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
N-(3-piperidin-1-ylsulfonylphenyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31064984
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
N-(1-methylpiperidin-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 50947164
N'-(4-bromobenzoyl)-3-(4-methylpiperidin-1-yl)sulfonylbenzohydrazide
CID 2953885

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 69166293) is 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)c1.
What is the InChIKey of 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BZERENIUBDUIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O7S2/c20-13-4-5-17(16(11-13)32-19(21,22)23)33(28,29)24-14-6-8-25(9-7-14)34(30,31)15-3-1-2-12(10-15)18(26)27/h1-5,10-11,14,24H,6-9H2,(H,26,27).
What are the key properties of 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 587.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 69166293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).