N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide

C30H45F2NO4S2Si — CID 77221899

IUPACN-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C30H45F2NO4S2Si/c1-28(2,3)38(34)33-26(27(32)39(35,36)25-12-10-9-11-13-25)30(22-14-16-23(31)17-15-22)20-18-24(19-21-30)37-40(7,8)29(4,5)6/h9-17,24,26-27,33H,18-21H2,1-8H3
InChIKeyARLKULFCXBXZMU-UHFFFAOYSA-N
MW613.91 g/mol
LogP7.22
Rot. Bonds9

About N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide

N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 77221899) has the molecular formula C30H45F2NO4S2Si and a molecular weight of 613.91 g/mol. Its IUPAC name is N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID77221899
Molecular FormulaC30H45F2NO4S2Si
Molecular Weight613.91 g/mol
Exact Mass613.25
IUPAC NameN-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)NC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C30H45F2NO4S2Si/c1-28(2,3)38(34)33-26(27(32)39(35,36)25-12-10-9-11-13-25)30(22-14-16-23(31)17-15-22)20-18-24(19-21-30)37-40(7,8)29(4,5)6/h9-17,24,26-27,33H,18-21H2,1-8H3
InChIKeyARLKULFCXBXZMU-UHFFFAOYSA-N
XLogP7.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.91
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide (CID 77221899) is N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)NC(C(F)S(=O)(=O)c1ccccc1)C1(c2ccc(F)cc2)CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ARLKULFCXBXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F2NO4S2Si/c1-28(2,3)38(34)33-26(27(32)39(35,36)25-12-10-9-11-13-25)30(22-14-16-23(31)17-15-22)20-18-24(19-21-30)37-40(7,8)29(4,5)6/h9-17,24,26-27,33H,18-21H2,1-8H3.
What are the key properties of N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide?
N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 613.91 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 77221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).