5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole

C32H22F2N2O2S — CID 141209515

IUPAC5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyTZLNPMOPBRKNQE-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.99
Rot. Bonds6

About 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole

5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole (PubChem CID 141209515) has the molecular formula C32H22F2N2O2S and a molecular weight of 536.60 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
PubChem CID141209515
Molecular FormulaC32H22F2N2O2S
Molecular Weight536.60 g/mol
Exact Mass536.14
IUPAC Name5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole
SMILESO=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H
InChIKeyTZLNPMOPBRKNQE-UHFFFAOYSA-N
XLogP6.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-1-tritylpyrazolo[3,4-b]pyridine
CID 141346656
methyl 1-tritylindazole-5-carboxylate
CID 141058528
ethyl 1-tritylindazole-5-carboxylate
CID 141079156
3-amino-N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]pyridine-4-carboxamide
CID 172806374
N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine
CID 135307126
6-ethenyl-1-tritylindazole
CID 165138891
7-[(4-fluorophenyl)methyl]-1-trityl-6,9-dihydro-5H-pyrazolo[4,3-h][1,3]benzodiazepin-8-one
CID 136997202
2-fluoro-6-(6-fluoronaphthalen-2-yl)sulfonylnaphthalene
CID 59266821
methyl 1-tritylindazole-6-carboxylate
CID 172754699
6-bromo-4-oxido-1-tritylpyrazolo[4,5-b]pyridin-4-ium
CID 134327572
7-fluoro-1-tritylindazol-6-amine
CID 135242117
N-[5-(3,5-difluorophenyl)sulfonylindazol-1-yl]-3-[[2-(dimethylamino)acetyl]amino]-2-(4-methylpiperazin-1-yl)benzamide
CID 172705312

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The IUPAC name of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole (CID 141209515) is 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole.
What is the SMILES notation for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The canonical SMILES for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole is O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(cnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
The InChIKey is TZLNPMOPBRKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N2O2S/c33-27-19-28(34)21-30(20-27)39(37,38)29-16-17-31-23(18-29)22-35-36(31)32(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-22H.
What are the key properties of 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole?
5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole has a molecular weight of 536.60 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)sulfonyl-1-tritylindazole is sourced from PubChem (CID 141209515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).