4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide

C21H25FN4O3S — CID 126584259

IUPAC4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)N1CCNCC1)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C21H25FN4O3S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)30(28,29)25-8-7-21(27)26-11-9-23-10-12-26/h1-6,13-14,21,23-25,27H,7-12H2
InChIKeyKSLIMWKYQGHLAJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.87
Rot. Bonds7

About 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide

4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 126584259) has the molecular formula C21H25FN4O3S and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID126584259
Molecular FormulaC21H25FN4O3S
Molecular Weight432.52 g/mol
Exact Mass432.16
IUPAC Name4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCC(O)N1CCNCC1)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C21H25FN4O3S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)30(28,29)25-8-7-21(27)26-11-9-23-10-12-26/h1-6,13-14,21,23-25,27H,7-12H2
InChIKeyKSLIMWKYQGHLAJ-UHFFFAOYSA-N
XLogP1.87
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
4-(6-fluoro-1H-indol-3-yl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 126584383
4-[2-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylamino]ethyl]morpholin-4-ium-4-carboxamide
CID 126574737
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 135285794
(2R,3R,4S,5S)-5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 126584154
1-(2,3-dihydroxypropyl)-4-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-one
CID 135285711
3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 126584397
(3S,4R)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-amine
CID 126584248

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide (CID 126584259) is 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCC(O)N1CCNCC1)c1ccc(-c2c[nH]c3cc(F)ccc23)cc1.
What is the InChIKey of 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is KSLIMWKYQGHLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S/c22-16-3-6-18-19(14-24-20(18)13-16)15-1-4-17(5-2-15)30(28,29)25-8-7-21(27)26-11-9-23-10-12-26/h1-6,13-14,21,23-25,27H,7-12H2.
What are the key properties of 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide?
4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 432.52 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 126584259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).