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

C24H27F2N3O3S — CID 148708745

IUPAC2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCN1CCCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)C1
InChIInChI=1S/C24H27F2N3O3S/c1-29-9-2-4-16(14-29)27-21-12-17(11-19-18(21)13-23(30)24(19)7-3-8-24)28-33(31,32)22-6-5-15(25)10-20(22)26/h5-6,10-12,16,27-28H,2-4,7-9,13-14H2,1H3
InChIKeyNWUMIGAMCIGCGR-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.82
Rot. Bonds5

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

2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 148708745) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID148708745
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCN1CCCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)C1
InChIInChI=1S/C24H27F2N3O3S/c1-29-9-2-4-16(14-29)27-21-12-17(11-19-18(21)13-23(30)24(19)7-3-8-24)28-33(31,32)22-6-5-15(25)10-20(22)26/h5-6,10-12,16,27-28H,2-4,7-9,13-14H2,1H3
InChIKeyNWUMIGAMCIGCGR-UHFFFAOYSA-N
XLogP3.82
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 148708745) is 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is CN1CCCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)C1.
What is the InChIKey of 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is NWUMIGAMCIGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-29-9-2-4-16(14-29)27-21-12-17(11-19-18(21)13-23(30)24(19)7-3-8-24)28-33(31,32)22-6-5-15(25)10-20(22)26/h5-6,10-12,16,27-28H,2-4,7-9,13-14H2,1H3.
What are the key properties of 2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
2,4-difluoro-N-[7-[(1-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 475.56 g/mol, XLogP of 3.82, 5 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-methylpiperidin-3-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 148708745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).