2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

C23H22FN3O4S — CID 147649304

IUPAC2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESO=C1C=C(Nc2cc(NS(=O)(=O)c3ccccc3F)cc3c2CC(=O)C32CCC2)CCN1
InChIInChI=1S/C23H22FN3O4S/c24-18-4-1-2-5-20(18)32(30,31)27-15-10-17-16(13-21(28)23(17)7-3-8-23)19(11-15)26-14-6-9-25-22(29)12-14/h1-2,4-5,10-12,26-27H,3,6-9,13H2,(H,25,29)
InChIKeyGJENBWZEHNASGP-UHFFFAOYSA-N
MW455.51 g/mol
LogP2.99
Rot. Bonds5

About 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 147649304) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID147649304
Molecular FormulaC23H22FN3O4S
Molecular Weight455.51 g/mol
Exact Mass455.13
IUPAC Name2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESO=C1C=C(Nc2cc(NS(=O)(=O)c3ccccc3F)cc3c2CC(=O)C32CCC2)CCN1
InChIInChI=1S/C23H22FN3O4S/c24-18-4-1-2-5-20(18)32(30,31)27-15-10-17-16(13-21(28)23(17)7-3-8-23)19(11-15)26-14-6-9-25-22(29)12-14/h1-2,4-5,10-12,26-27H,3,6-9,13H2,(H,25,29)
InChIKeyGJENBWZEHNASGP-UHFFFAOYSA-N
XLogP2.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 147649304) is 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is O=C1C=C(Nc2cc(NS(=O)(=O)c3ccccc3F)cc3c2CC(=O)C32CCC2)CCN1.
What is the InChIKey of 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is GJENBWZEHNASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c24-18-4-1-2-5-20(18)32(30,31)27-15-10-17-16(13-21(28)23(17)7-3-8-23)19(11-15)26-14-6-9-25-22(29)12-14/h1-2,4-5,10-12,26-27H,3,6-9,13H2,(H,25,29).
What are the key properties of 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 455.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-oxo-7-[(6-oxo-2,3-dihydro-1H-pyridin-4-yl)amino]spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 147649304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).