[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

C19H17F3N4O3S2 — CID 55982609

IUPAC[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)(F)F)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)30-15-6-2-1-4-13(15)18(27)25-8-10-26(11-9-25)31(28,29)16-12-24-17-14(16)5-3-7-23-17/h1-7,12H,8-11H2,(H,23,24)
InChIKeyZFLWBXSAOGWHHC-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.32
Rot. Bonds4

About [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone

[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 55982609) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID55982609
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC Name[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SC(F)(F)F)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C19H17F3N4O3S2/c20-19(21,22)30-15-6-2-1-4-13(15)18(27)25-8-10-26(11-9-25)31(28,29)16-12-24-17-14(16)5-3-7-23-17/h1-7,12H,8-11H2,(H,23,24)
InChIKeyZFLWBXSAOGWHHC-UHFFFAOYSA-N
XLogP3.32
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]phenyl]benzonitrile
CID 55974240
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
(2S)-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propanoic acid
CID 125149524
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 55973971
1-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]-5-(trifluoromethyl)pyridin-2-one
CID 55974361
N-propan-2-yl-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55974107
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55982737
[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 52508580
4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]amino]butanoic acid
CID 122021506
4-methyl-2-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 55973852

Frequently Asked Questions

What is the IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone (CID 55982609) is [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SC(F)(F)F)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1.
What is the InChIKey of [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is ZFLWBXSAOGWHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c20-19(21,22)30-15-6-2-1-4-13(15)18(27)25-8-10-26(11-9-25)31(28,29)16-12-24-17-14(16)5-3-7-23-17/h1-7,12H,8-11H2,(H,23,24).
What are the key properties of [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone?
[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 470.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55982609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).