2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide

C25H22F2N2O2S — CID 118186302

IUPAC2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide
SMILESO=C1Nc2c(CCc3ccccc3)cc(NS(=O)c3ccc(F)cc3F)cc2C12CCC2
InChIInChI=1S/C25H22F2N2O2S/c26-18-9-10-22(21(27)14-18)32(31)29-19-13-17(8-7-16-5-2-1-3-6-16)23-20(15-19)25(11-4-12-25)24(30)28-23/h1-3,5-6,9-10,13-15,29H,4,7-8,11-12H2,(H,28,30)
InChIKeyNMMWBVVXAYVPOJ-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.26
Rot. Bonds6

About 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide

2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide (PubChem CID 118186302) has the molecular formula C25H22F2N2O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide
PubChem CID118186302
Molecular FormulaC25H22F2N2O2S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide
SMILESO=C1Nc2c(CCc3ccccc3)cc(NS(=O)c3ccc(F)cc3F)cc2C12CCC2
InChIInChI=1S/C25H22F2N2O2S/c26-18-9-10-22(21(27)14-18)32(31)29-19-13-17(8-7-16-5-2-1-3-6-16)23-20(15-19)25(11-4-12-25)24(30)28-23/h1-3,5-6,9-10,13-15,29H,4,7-8,11-12H2,(H,28,30)
InChIKeyNMMWBVVXAYVPOJ-UHFFFAOYSA-N
XLogP5.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide?
The IUPAC name of 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide (CID 118186302) is 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide.
What is the SMILES notation for 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide?
The canonical SMILES for 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide is O=C1Nc2c(CCc3ccccc3)cc(NS(=O)c3ccc(F)cc3F)cc2C12CCC2.
What is the InChIKey of 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide?
The InChIKey is NMMWBVVXAYVPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2S/c26-18-9-10-22(21(27)14-18)32(31)29-19-13-17(8-7-16-5-2-1-3-6-16)23-20(15-19)25(11-4-12-25)24(30)28-23/h1-3,5-6,9-10,13-15,29H,4,7-8,11-12H2,(H,28,30).
What are the key properties of 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide?
2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide has a molecular weight of 452.53 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-oxo-7-(2-phenylethyl)spiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfinamide is sourced from PubChem (CID 118186302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).