3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole

C20H21F2N3O2S — CID 156532055

IUPAC3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole
SMILESCC(c1ccccc1)S(=O)(=O)n1nc(N2CCC(F)(F)CC2)c2ccccc21
InChIInChI=1S/C20H21F2N3O2S/c1-15(16-7-3-2-4-8-16)28(26,27)25-18-10-6-5-9-17(18)19(23-25)24-13-11-20(21,22)12-14-24/h2-10,15H,11-14H2,1H3
InChIKeyKNDIQHZFPAFAQK-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.21
Rot. Bonds4

About 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole

3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole (PubChem CID 156532055) has the molecular formula C20H21F2N3O2S and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole
PubChem CID156532055
Molecular FormulaC20H21F2N3O2S
Molecular Weight405.47 g/mol
Exact Mass405.13
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole
SMILESCC(c1ccccc1)S(=O)(=O)n1nc(N2CCC(F)(F)CC2)c2ccccc21
InChIInChI=1S/C20H21F2N3O2S/c1-15(16-7-3-2-4-8-16)28(26,27)25-18-10-6-5-9-17(18)19(23-25)24-13-11-20(21,22)12-14-24/h2-10,15H,11-14H2,1H3
InChIKeyKNDIQHZFPAFAQK-UHFFFAOYSA-N
XLogP4.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)indazol-1-yl]sulfonylbenzenesulfonamide
CID 156504188
2,4-bis(4,4-difluoropiperidin-1-yl)quinazoline
CID 148519917
tert-butyl 6-chloro-3-(4,4-difluoropiperidin-1-yl)indazole-1-carboxylate
CID 163363985
1-methyl-3-(4-propan-2-ylpiperidin-1-yl)indazole
CID 176552580
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
4-(4,4-difluoropiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 71296020
benzyl 2-(4,4-difluoroazepan-1-yl)-4-methylquinoline-3-carboxylate
CID 169264201
2-methyl-1-(1-methylsulfonylindazol-3-yl)propan-1-one
CID 118442187
4,4-difluoro-1-(2-propan-2-ylphenyl)piperidine
CID 117007764
methyl 3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylate
CID 169264265
1-phenylethanesulfonic acid
CID 10997746
(4,4-difluoropiperidin-1-yl)-[4-(3-phenylindol-1-yl)sulfonylphenyl]methanone
CID 58975205

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole (CID 156532055) is 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole is CC(c1ccccc1)S(=O)(=O)n1nc(N2CCC(F)(F)CC2)c2ccccc21.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole?
The InChIKey is KNDIQHZFPAFAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O2S/c1-15(16-7-3-2-4-8-16)28(26,27)25-18-10-6-5-9-17(18)19(23-25)24-13-11-20(21,22)12-14-24/h2-10,15H,11-14H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole?
3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole has a molecular weight of 405.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-1-(1-phenylethylsulfonyl)indazole is sourced from PubChem (CID 156532055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).