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

C26H31F2N3O3S — CID 147948065

IUPAC2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCN1CCC(CCNc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1
InChIInChI=1S/C26H31F2N3O3S/c1-31-11-6-17(7-12-31)5-10-29-23-15-19(14-21-20(23)16-25(32)26(21)8-2-9-26)30-35(33,34)24-4-3-18(27)13-22(24)28/h3-4,13-15,17,29-30H,2,5-12,16H2,1H3
InChIKeyINBJICBGURTDQM-UHFFFAOYSA-N
MW503.62 g/mol
LogP4.46
Rot. Bonds7

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

2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 147948065) has the molecular formula C26H31F2N3O3S and a molecular weight of 503.62 g/mol. Its IUPAC name is 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID147948065
Molecular FormulaC26H31F2N3O3S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Name2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCN1CCC(CCNc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1
InChIInChI=1S/C26H31F2N3O3S/c1-31-11-6-17(7-12-31)5-10-29-23-15-19(14-21-20(23)16-25(32)26(21)8-2-9-26)30-35(33,34)24-4-3-18(27)13-22(24)28/h3-4,13-15,17,29-30H,2,5-12,16H2,1H3
InChIKeyINBJICBGURTDQM-UHFFFAOYSA-N
XLogP4.46
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.46
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-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 147948065) is 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is CN1CCC(CCNc2cc(NS(=O)(=O)c3ccc(F)cc3F)cc3c2CC(=O)C32CCC2)CC1.
What is the InChIKey of 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is INBJICBGURTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N3O3S/c1-31-11-6-17(7-12-31)5-10-29-23-15-19(14-21-20(23)16-25(32)26(21)8-2-9-26)30-35(33,34)24-4-3-18(27)13-22(24)28/h3-4,13-15,17,29-30H,2,5-12,16H2,1H3.
What are the key properties of 2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
2,4-difluoro-N-[7-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 503.62 g/mol, XLogP of 4.46, 7 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-[2-(1-methylpiperidin-4-yl)ethylamino]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 147948065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).