N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide

C20H19F2N3O2S — CID 45223948

IUPACN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O2S/c21-15-9-10-20(17(22)11-15)25-19-8-4-7-18(16(19)12-23-25)24-28(26,27)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,18,24H,4,7-8,13H2
InChIKeyBAFFHLKPJISPSB-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide (PubChem CID 45223948) has the molecular formula C20H19F2N3O2S and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide
PubChem CID45223948
Molecular FormulaC20H19F2N3O2S
Molecular Weight403.45 g/mol
Exact Mass403.12
IUPAC NameN-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide
SMILESO=S(=O)(Cc1ccccc1)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C20H19F2N3O2S/c21-15-9-10-20(17(22)11-15)25-19-8-4-7-18(16(19)12-23-25)24-28(26,27)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,18,24H,4,7-8,13H2
InChIKeyBAFFHLKPJISPSB-UHFFFAOYSA-N
XLogP3.65
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide (CID 45223948) is N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide is O=S(=O)(Cc1ccccc1)NC1CCCc2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide?
The InChIKey is BAFFHLKPJISPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O2S/c21-15-9-10-20(17(22)11-15)25-19-8-4-7-18(16(19)12-23-25)24-28(26,27)13-14-5-2-1-3-6-14/h1-3,5-6,9-12,18,24H,4,7-8,13H2.
What are the key properties of N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide?
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide has a molecular weight of 403.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 45223948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).