2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

C25H30BNO6S — CID 160772668

IUPAC2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)C1(CCC1)C(=O)C2
InChIInChI=1S/C25H30BNO6S/c1-23(2)24(3,4)33-26(32-23)19-14-16(13-18-17(19)15-22(28)25(18)11-8-12-25)27-34(29,30)21-10-7-6-9-20(21)31-5/h6-7,9-10,13-14,27H,8,11-12,15H2,1-5H3
InChIKeyUQVWCTJNLZPFRP-UHFFFAOYSA-N
MW483.40 g/mol
LogP3.34
Rot. Bonds5

About 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide

2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 160772668) has the molecular formula C25H30BNO6S and a molecular weight of 483.40 g/mol. Its IUPAC name is 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID160772668
Molecular FormulaC25H30BNO6S
Molecular Weight483.40 g/mol
Exact Mass483.19
IUPAC Name2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)C1(CCC1)C(=O)C2
InChIInChI=1S/C25H30BNO6S/c1-23(2)24(3,4)33-26(32-23)19-14-16(13-18-17(19)15-22(28)25(18)11-8-12-25)27-34(29,30)21-10-7-6-9-20(21)31-5/h6-7,9-10,13-14,27H,8,11-12,15H2,1-5H3
InChIKeyUQVWCTJNLZPFRP-UHFFFAOYSA-N
XLogP3.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-(2-oxo-7-piperidin-4-yloxyspiro[1H-indene-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 147851269
2-methoxy-N-[2-oxo-7-(1-pyridin-2-ylethyl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
CID 160873258
2-methoxy-N-[7-(1-methylazepan-4-yl)oxy-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide
CID 148996778
N-(7-benzyl-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl)-4-fluoro-2-methoxybenzenesulfonamide
CID 160623115
2-fluoro-N-[7-[(2-fluorophenyl)methyl]-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-4-methoxybenzenesulfonamide
CID 158773527
N-[7'-(1-acetylpiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide;N-[7-(1-acetylpiperidin-4-yl)oxy-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2-methoxybenzenesulfonamide;2-methoxy-N-[1'-[(4-methoxyphenyl)methyl]-2'-oxo-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-5'-yl]benzenesulfonamide
CID 159847260
N-[7-[(6-amino-3-pyridinyl)oxy]-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]-2-methoxybenzenesulfonamide
CID 135184783
N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide
CID 140882894
2-methoxy-N-[7-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-oxospiro[1H-indole-3,1'-cyclopentane]-5-yl]benzenesulfonamide
CID 135136273
N-(2-chloro-4-pyridinyl)-2-methoxybenzenesulfonamide
CID 75448368
N-(3-ethynylphenyl)-2-methoxybenzenesulfonamide
CID 47141612
ethane;2-methoxy-N-(3-methyl-2-oxochromen-6-yl)benzenesulfonamide;molecular hydrogen
CID 144547388

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 160772668) is 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)C1(CCC1)C(=O)C2.
What is the InChIKey of 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is UQVWCTJNLZPFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BNO6S/c1-23(2)24(3,4)33-26(32-23)19-14-16(13-18-17(19)15-22(28)25(18)11-8-12-25)27-34(29,30)21-10-7-6-9-20(21)31-5/h6-7,9-10,13-14,27H,8,11-12,15H2,1-5H3.
What are the key properties of 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 483.40 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 160772668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).