(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide

C34H56NO2PS — CID 155293982

IUPAC(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc([C@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56NO2PS/c1-30(2,3)25-21-23(22-26(29(25)37-16)31(4,5)6)28(35-39(36)34(13,14)15)24-19-17-18-20-27(24)38(32(7,8)9)33(10,11)12/h17-22,28,35H,1-16H3/t28-,39+/m0/s1
InChIKeyGWINWJLUPIKHDB-MRFARIQKSA-N
MW573.87 g/mol
LogP9.14
Rot. Bonds6

About (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 155293982) has the molecular formula C34H56NO2PS and a molecular weight of 573.87 g/mol. Its IUPAC name is (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID155293982
Molecular FormulaC34H56NO2PS
Molecular Weight573.87 g/mol
Exact Mass573.38
IUPAC Name(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1c(C(C)(C)C)cc([C@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C34H56NO2PS/c1-30(2,3)25-21-23(22-26(29(25)37-16)31(4,5)6)28(35-39(36)34(13,14)15)24-19-17-18-20-27(24)38(32(7,8)9)33(10,11)12/h17-22,28,35H,1-16H3/t28-,39+/m0/s1
InChIKeyGWINWJLUPIKHDB-MRFARIQKSA-N
XLogP9.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.87
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-1-phenylmethanesulfonamide
CID 3672307
(S)-N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 46946515
(R)-N-[(1S)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 134940684
(R)-N-[(S)-(2-methoxyphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 46187627
N-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-2-methylpropane-2-sulfinamide
CID 69041639
N-[1-(4-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 69045362
2-methyl-N-[(1R)-1-[3-methyl-4-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide
CID 89874089
2-methyl-N-[1-[3-methyl-4-(trifluoromethoxy)phenyl]ethyl]propane-2-sulfinamide
CID 89874095
(R)-2-methyl-N-(1-(3-methyl-4-(trifluoromethoxy)phenyl)ethyl)propane-2-sulfinamide
CID 89874099
N-[1-[2-fluoro-4-methoxy-3-(trifluoromethyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 169321598
(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 24874206
N-[(1R)-1-(4-methoxyphenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416900

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 155293982) is (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1c(C(C)(C)C)cc([C@H](N[S@](=O)C(C)(C)C)c2ccccc2P(C(C)(C)C)C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GWINWJLUPIKHDB-MRFARIQKSA-N. The full InChI is InChI=1S/C34H56NO2PS/c1-30(2,3)25-21-23(22-26(29(25)37-16)31(4,5)6)28(35-39(36)34(13,14)15)24-19-17-18-20-27(24)38(32(7,8)9)33(10,11)12/h17-22,28,35H,1-16H3/t28-,39+/m0/s1.
What are the key properties of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 573.87 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 155293982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).