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

C40H52NO4PS — CID 164887393

IUPAC(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc([C@@H](N[S@](=O)C(C)(C)C)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c(P(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C40H52NO4PS/c1-38(2,3)31-23-27(24-32(37(31)45-12)39(4,5)6)36(41-47(42)40(7,8)9)30-25-33(43-10)34(44-11)26-35(30)46(28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-26,36,41H,1-12H3/t36-,47+/m0/s1
InChIKeyOQAYJVXDXWZFGS-OBVMIHPSSA-N
MW673.90 g/mol
LogP8.21
Rot. Bonds10

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

(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 164887393) has the molecular formula C40H52NO4PS and a molecular weight of 673.90 g/mol. Its IUPAC name is (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID164887393
Molecular FormulaC40H52NO4PS
Molecular Weight673.90 g/mol
Exact Mass673.34
IUPAC Name(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc([C@@H](N[S@](=O)C(C)(C)C)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c(P(c2ccccc2)c2ccccc2)cc1OC
InChIInChI=1S/C40H52NO4PS/c1-38(2,3)31-23-27(24-32(37(31)45-12)39(4,5)6)36(41-47(42)40(7,8)9)30-25-33(43-10)34(44-11)26-35(30)46(28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-26,36,41H,1-12H3/t36-,47+/m0/s1
InChIKeyOQAYJVXDXWZFGS-OBVMIHPSSA-N
XLogP8.21
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
CID 155885270
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-ditert-butylphosphanylphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 155293982
(S)-N-[(3,5-ditert-butyl-4-methoxyphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 172640818
(S)-N-[(R)-(2-diphenylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 166597619
N-[(R)-(2-diphenylphosphanylphenyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 154703010
(R)-N-[1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
CID 155887976
(S)-N-[(1R)-1-[2-(3,5-ditert-butyl-4-methoxyphenyl)phenyl]-2-diphenylphosphanylethyl]-2-methylpropane-2-sulfinamide
CID 178184062
(R)-N-[(S)-(2-diphenylphosphanylphenyl)-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]-2-methylpropane-2-sulfinamide
CID 156620841
N-[(R)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
CID 162393889
N-[(1R)-2-diphenylphosphanyl-1-(2-diphenylphosphanylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 154728529
(R)-N-[(R)-(4-tert-butylphenyl)-(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)methyl]-2-methylpropane-2-sulfinamide
CID 155293916
[2-(6-diphenylphosphanyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphane
CID 11490978

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 164887393) is (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1cc([C@@H](N[S@](=O)C(C)(C)C)c2cc(C(C)(C)C)c(OC)c(C(C)(C)C)c2)c(P(c2ccccc2)c2ccccc2)cc1OC.
What is the InChIKey of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is OQAYJVXDXWZFGS-OBVMIHPSSA-N. The full InChI is InChI=1S/C40H52NO4PS/c1-38(2,3)31-23-27(24-32(37(31)45-12)39(4,5)6)36(41-47(42)40(7,8)9)30-25-33(43-10)34(44-11)26-35(30)46(28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-26,36,41H,1-12H3/t36-,47+/m0/s1.
What are the key properties of (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 673.90 g/mol, XLogP of 8.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164887393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).