4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

C24H19ClF2N2O4S — CID 161126175

IUPAC4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESO=C1Cc2c(OCc3ccc(F)cn3)cc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2C12CCC2
InChIInChI=1S/C24H19ClF2N2O4S/c25-14-2-5-22(20(27)8-14)34(31,32)29-17-9-19-18(11-23(30)24(19)6-1-7-24)21(10-17)33-13-16-4-3-15(26)12-28-16/h2-5,8-10,12,29H,1,6-7,11,13H2
InChIKeyULOXCHWJCHBYRK-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.94
Rot. Bonds6

About 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 161126175) has the molecular formula C24H19ClF2N2O4S and a molecular weight of 504.94 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID161126175
Molecular FormulaC24H19ClF2N2O4S
Molecular Weight504.94 g/mol
Exact Mass504.07
IUPAC Name4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESO=C1Cc2c(OCc3ccc(F)cn3)cc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2C12CCC2
InChIInChI=1S/C24H19ClF2N2O4S/c25-14-2-5-22(20(27)8-14)34(31,32)29-17-9-19-18(11-23(30)24(19)6-1-7-24)21(10-17)33-13-16-4-3-15(26)12-28-16/h2-5,8-10,12,29H,1,6-7,11,13H2
InChIKeyULOXCHWJCHBYRK-UHFFFAOYSA-N
XLogP4.94
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 161126175) is 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is O=C1Cc2c(OCc3ccc(F)cn3)cc(NS(=O)(=O)c3ccc(Cl)cc3F)cc2C12CCC2.
What is the InChIKey of 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is ULOXCHWJCHBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O4S/c25-14-2-5-22(20(27)8-14)34(31,32)29-17-9-19-18(11-23(30)24(19)6-1-7-24)21(10-17)33-13-16-4-3-15(26)12-28-16/h2-5,8-10,12,29H,1,6-7,11,13H2.
What are the key properties of 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 504.94 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[7-[(5-fluoro-2-pyridinyl)methoxy]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 161126175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).