N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide

C38H50N2O7SSi — CID 140882894

IUPACN-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(NS(=O)(=O)c4ccccc4OC)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c32)cc1
InChIInChI=1S/C38H50N2O7SSi/c1-37(2,3)49(6,7)47-30-19-17-29(18-20-30)46-33-24-27(39-48(42,43)34-12-9-8-11-32(34)45-5)23-31-35(33)40(36(41)38(31)21-10-22-38)25-26-13-15-28(44-4)16-14-26/h8-9,11-16,23-24,29-30,39H,10,17-22,25H2,1-7H3
InChIKeyPXJLWPBSYLXUOD-UHFFFAOYSA-N
MW706.98 g/mol
LogP8.18
Rot. Bonds11

About N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide

N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide (PubChem CID 140882894) has the molecular formula C38H50N2O7SSi and a molecular weight of 706.98 g/mol. Its IUPAC name is N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide
PubChem CID140882894
Molecular FormulaC38H50N2O7SSi
Molecular Weight706.98 g/mol
Exact Mass706.31
IUPAC NameN-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(CN2C(=O)C3(CCC3)c3cc(NS(=O)(=O)c4ccccc4OC)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c32)cc1
InChIInChI=1S/C38H50N2O7SSi/c1-37(2,3)49(6,7)47-30-19-17-29(18-20-30)46-33-24-27(39-48(42,43)34-12-9-8-11-32(34)45-5)23-31-35(33)40(36(41)38(31)21-10-22-38)25-26-13-15-28(44-4)16-14-26/h8-9,11-16,23-24,29-30,39H,10,17-22,25H2,1-7H3
InChIKeyPXJLWPBSYLXUOD-UHFFFAOYSA-N
XLogP8.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide?
The IUPAC name of 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) is N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide is COc1ccc(CN2C(=O)C3(CCC3)c3cc(NS(=O)(=O)c4ccccc4OC)cc(OC4CCC(O[Si](C)(C)C(C)(C)C)CC4)c32)cc1.
What is the InChIKey of N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide?
The InChIKey is PXJLWPBSYLXUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O7SSi/c1-37(2,3)49(6,7)47-30-19-17-29(18-20-30)46-33-24-27(39-48(42,43)34-12-9-8-11-32(34)45-5)23-31-35(33)40(36(41)38(31)21-10-22-38)25-26-13-15-28(44-4)16-14-26/h8-9,11-16,23-24,29-30,39H,10,17-22,25H2,1-7H3.
What are the key properties of N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide?
N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide has a molecular weight of 706.98 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 140882894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).