3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride

C19H19F3N2O4S — CID 159852136

IUPAC3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride
SMILESCC(F)(F)c1ccccc1S(=O)(=O)Nc1cccc2ccn(CCC(=O)O)c12.F
InChIInChI=1S/C19H18F2N2O4S.FH/c1-19(20,21)14-6-2-3-8-16(14)28(26,27)22-15-7-4-5-13-9-11-23(18(13)15)12-10-17(24)25;/h2-9,11,22H,10,12H2,1H3,(H,24,25);1H
InChIKeyNQBLIACRZWCMMV-UHFFFAOYSA-N
MW428.43 g/mol
LogP4.18
Rot. Bonds7

About 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride

3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride (PubChem CID 159852136) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride.

Molecular Properties

Compound Name3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride
PubChem CID159852136
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC Name3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride
SMILESCC(F)(F)c1ccccc1S(=O)(=O)Nc1cccc2ccn(CCC(=O)O)c12.F
InChIInChI=1S/C19H18F2N2O4S.FH/c1-19(20,21)14-6-2-3-8-16(14)28(26,27)22-15-7-4-5-13-9-11-23(18(13)15)12-10-17(24)25;/h2-9,11,22H,10,12H2,1H3,(H,24,25);1H
InChIKeyNQBLIACRZWCMMV-UHFFFAOYSA-N
XLogP4.18
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(naphthalen-1-ylsulfonylamino)indol-1-yl]acetic acid
CID 59473753
N-[1-(2,2-dimethylpropanoyl)indol-7-yl]benzenesulfonamide
CID 142745815
4-chloro-2,5-dimethyl-N-[1-[3-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]-3-oxopropyl]indol-7-yl]benzenesulfonamide
CID 46896756
2-[[2-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 12017862
2-(trifluoromethyl)-N-[4-[[2-(trifluoromethyl)phenyl]sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 172801513
2-[3-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]propyl]benzoic acid
CID 68691483
2-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]-3-methoxy-2-methylpropanoic acid
CID 166267225
N-[3-[4-(dimethylamino)-4-phenylpiperidin-1-yl]propyl]-3-[7-[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]indol-1-yl]-N-methylpropanamide
CID 46896562
2-[5-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]phenyl]pentyl]benzoic acid
CID 68691951
5-methyl-2-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoic acid
CID 51113768
3-[2-(2-fluoropropan-2-yl)phenyl]propanoic acid
CID 84677751
N-(2-morpholin-4-ylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 4794707

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride?
The IUPAC name of 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride (CID 159852136) is 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride.
What is the SMILES notation for 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride?
The canonical SMILES for 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride is CC(F)(F)c1ccccc1S(=O)(=O)Nc1cccc2ccn(CCC(=O)O)c12.F.
What is the InChIKey of 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride?
The InChIKey is NQBLIACRZWCMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S.FH/c1-19(20,21)14-6-2-3-8-16(14)28(26,27)22-15-7-4-5-13-9-11-23(18(13)15)12-10-17(24)25;/h2-9,11,22H,10,12H2,1H3,(H,24,25);1H.
What are the key properties of 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride?
3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride has a molecular weight of 428.43 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-(1,1-difluoroethyl)phenyl]sulfonylamino]indol-1-yl]propanoic acid;hydrofluoride is sourced from PubChem (CID 159852136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).