2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide

C21H18F2N4O3S — CID 118169117

IUPAC2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)cn1
InChIInChI=1S/C21H18F2N4O3S/c1-27-11-12(10-24-27)15-8-14(9-16-19(15)25-20(28)21(16)5-2-6-21)26-31(29,30)18-4-3-13(22)7-17(18)23/h3-4,7-11,26H,2,5-6H2,1H3,(H,25,28)
InChIKeyIMZLTJVNSMZNLC-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.54
Rot. Bonds4

About 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide

2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 118169117) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID118169117
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)cn1
InChIInChI=1S/C21H18F2N4O3S/c1-27-11-12(10-24-27)15-8-14(9-16-19(15)25-20(28)21(16)5-2-6-21)26-31(29,30)18-4-3-13(22)7-17(18)23/h3-4,7-11,26H,2,5-6H2,1H3,(H,25,28)
InChIKeyIMZLTJVNSMZNLC-UHFFFAOYSA-N
XLogP3.54
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[3-(1-methylpyrazol-4-yl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 168270144
2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376973
2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376974
N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide
CID 177376976
N-(1-ethyl-2-oxoindolin-5-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 91624455
N-(3,4-difluorophenyl)sulfonyl-3-[2-[(2-naphthalen-1-ylacetyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017314
1'-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
CID 89566314
N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167726
4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
CID 118169090
4-fluoro-N-(2-oxo-7-pyrazol-1-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169100
2,4-difluoro-N-(2-oxo-7-pyridin-3-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169123
6-fluoro-N-(2-oxo-7-propylspiro[1H-indole-3,1'-cyclobutane]-5-yl)pyridine-3-sulfonamide
CID 118169187

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 118169117) is 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide is Cn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2NC(=O)C32CCC2)cn1.
What is the InChIKey of 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is IMZLTJVNSMZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-27-11-12(10-24-27)15-8-14(9-16-19(15)25-20(28)21(16)5-2-6-21)26-31(29,30)18-4-3-13(22)7-17(18)23/h3-4,7-11,26H,2,5-6H2,1H3,(H,25,28).
What are the key properties of 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 444.46 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 118169117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).