1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride

C17H12ClF2N3O2S — CID 118060388

IUPAC1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(F)c(F)cc21
InChIInChI=1S/C17H11F2N3O2S.ClH/c18-15-6-13-14(11-8-20-21-9-11)10-22(17(13)7-16(15)19)25(23,24)12-4-2-1-3-5-12;/h1-10H,(H,20,21);1H
InChIKeyJPKQOHIXPAPJQM-UHFFFAOYSA-N
MW395.82 g/mol
LogP3.97
Rot. Bonds3

About 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride

1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride (PubChem CID 118060388) has the molecular formula C17H12ClF2N3O2S and a molecular weight of 395.82 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride
PubChem CID118060388
Molecular FormulaC17H12ClF2N3O2S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Name1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(F)c(F)cc21
InChIInChI=1S/C17H11F2N3O2S.ClH/c18-15-6-13-14(11-8-20-21-9-11)10-22(17(13)7-16(15)19)25(23,24)12-4-2-1-3-5-12;/h1-10H,(H,20,21);1H
InChIKeyJPKQOHIXPAPJQM-UHFFFAOYSA-N
XLogP3.97
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-5-(4,4-difluorocyclohexyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine
CID 143731834
1-(benzenesulfonyl)-6-(4-fluorophenyl)-3-pyridin-3-ylindole
CID 67843534
[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]methanol
CID 143731787
N'-[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]ethane-1,2-diamine
CID 118293137
1-(benzenesulfonyl)-3-pyridin-4-ylindole
CID 162652278
1-(benzenesulfonyl)-6-fluoro-3-(6-piperidin-1-yl-3-pyridinyl)indole
CID 162101082
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]acetamide
CID 118060424
3-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]azetidine-1-carboxamide
CID 118060632
ethyl 2-[[5-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]-2-pyridinyl]amino]butanoate;hydrochloride
CID 118292990
2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethylcarbamic acid
CID 118064766
4-[4-[1-(benzenesulfonyl)-3-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]-1,4-oxazepane
CID 143731673
N-[2-[4-[1-(benzenesulfonyl)-6-fluoroindol-3-yl]pyrazol-1-yl]ethyl]methanesulfonamide
CID 118060438

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride (CID 118060388) is 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride is Cl.O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2cc(F)c(F)cc21.
What is the InChIKey of 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride?
The InChIKey is JPKQOHIXPAPJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3O2S.ClH/c18-15-6-13-14(11-8-20-21-9-11)10-22(17(13)7-16(15)19)25(23,24)12-4-2-1-3-5-12;/h1-10H,(H,20,21);1H.
What are the key properties of 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride?
1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride has a molecular weight of 395.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5,6-difluoro-3-(1H-pyrazol-4-yl)indole;hydrochloride is sourced from PubChem (CID 118060388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).