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

C25H29F2N3O3S — CID 147236474

IUPACN-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide
SMILESCCN1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1
InChIInChI=1S/C25H29F2N3O3S/c1-2-30-10-6-17(7-11-30)28-22-14-18(13-20-19(22)15-24(31)25(20)8-3-9-25)29-34(32,33)23-5-4-16(26)12-21(23)27/h4-5,12-14,17,28-29H,2-3,6-11,15H2,1H3
InChIKeyCJXIWSSMABFPMJ-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.21
Rot. Bonds6

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

N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 147236474) has the molecular formula C25H29F2N3O3S and a molecular weight of 489.59 g/mol. Its IUPAC name is N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide
PubChem CID147236474
Molecular FormulaC25H29F2N3O3S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC NameN-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide
SMILESCCN1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1
InChIInChI=1S/C25H29F2N3O3S/c1-2-30-10-6-17(7-11-30)28-22-14-18(13-20-19(22)15-24(31)25(20)8-3-9-25)29-34(32,33)23-5-4-16(26)12-21(23)27/h4-5,12-14,17,28-29H,2-3,6-11,15H2,1H3
InChIKeyCJXIWSSMABFPMJ-UHFFFAOYSA-N
XLogP4.21
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide (CID 147236474) is N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide is CCN1CCC(Nc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1.
What is the InChIKey of N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is CJXIWSSMABFPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N3O3S/c1-2-30-10-6-17(7-11-30)28-22-14-18(13-20-19(22)15-24(31)25(20)8-3-9-25)29-34(32,33)23-5-4-16(26)12-21(23)27/h4-5,12-14,17,28-29H,2-3,6-11,15H2,1H3.
What are the key properties of N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide?
N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 489.59 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(1-ethylpiperidin-4-yl)amino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 147236474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).